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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-24.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 08:17:57 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.06723189 Isotope 1
1 : 0.00000000 0.00000000 -2.33276811 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 -2.3327681116
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0672318884
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.580048 0.000000 1.000000 0.000000
IC 1.580048 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 319850.47 MHz ( 10.669063 cm-1)
@ Nuclear repulsion energy : 7.083333333333 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 -1.18982601 -3.02423587 -10.08776500
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884348 -10.688110 -8.072904 -2.491484 -0.694605
-0.282172 -0.222224 -0.121294 -0.019006
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 08:17:57 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.005503427 1.13D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003359
@ MULPOP H 0.08; Cl -0.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.083637720 2.34D-01 -7.81D-02 5 2 2 0
Virial theorem: -V/T = 1.999634
@ MULPOP H 0.11; Cl -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089128724 6.48D-02 -5.49D-03 5 2 2 0
Virial theorem: -V/T = 2.000295
@ MULPOP H 0.13; Cl -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.089655810 1.56D-02 -5.27D-04 5 2 2 0
Virial theorem: -V/T = 2.000107
@ MULPOP H 0.16; Cl -0.16;
-----------------------------------------------------------------------------
@ 5 -460.089699876 2.48D-03 -4.41D-05 5 2 2 0
Virial theorem: -V/T = 2.000127
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 6 -460.089700777 6.33D-04 -9.01D-07 5 2 2 0
Virial theorem: -V/T = 2.000127
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 7 -460.089700819 9.56D-05 -4.19D-08 5 2 2 0
Virial theorem: -V/T = 2.000129
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 8 -460.089700820 1.22D-05 -1.32D-09 5 2 2 0
Virial theorem: -V/T = 2.000129
@ MULPOP H 0.17; Cl -0.17;
-----------------------------------------------------------------------------
@ 9 -460.089700820 9.59D-07 -1.83D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.089700820005 9.59D-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 -104.84676791 -10.56943174 -8.03831524 -1.11457801 -0.62185171
0.14930507 0.49317403 0.72240118 0.89973826 0.98091707
1.34072912 2.43145555 3.23294474
2 B1 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139
3 B2 -8.03449892 -0.47174825 0.75073134 0.87893567 1.71022139
4 A2 0.98091707
E(LUMO) : 0.14930507 au (symmetry 1)
- E(HOMO) : -0.47174825 au (symmetry 2)
------------------------------------------
gap : 0.62105332 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.089700820005
@ Nuclear repulsion: 7.083333333333
@ Electronic energy: -467.173034153338
@ Final gradient norm: 0.000000958876
Date and time (Linux) : Thu Jan 16 08:17:57 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 -0.0004 0.0013 -0.3170 0.6360 -0.3227 1.7185
2 H :s 0.0001 0.0011 -0.0012 0.1412 -0.2116 -1.4020 -1.7099
3 H :pz -0.0000 -0.0004 0.0004 -0.0303 0.0320 -0.0023 -0.0504
4 Cl :s -1.0000 -0.0000 -0.0000 0.0001 0.0026 -0.0179 0.0131
5 Cl :s -0.0001 1.0015 -0.0050 0.0050 0.0101 -0.1033 0.0766
6 Cl :s -0.0008 0.0093 0.0029 -0.9200 -0.2804 0.1142 0.0858
7 Cl :s -0.0002 0.0006 -0.0007 0.0316 -0.1477 0.9765 -0.1098
8 Cl :pz 0.0000 -0.0056 -1.0000 -0.0074 0.0107 0.0072 -0.0287
9 Cl :pz -0.0001 -0.0016 0.0000 0.0954 -0.7614 -0.4213 -0.0018
10 Cl :pz 0.0001 0.0015 0.0010 -0.0361 0.0930 -0.6526 0.4291
11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852
12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0026 -0.0117 -0.0071 -0.0852
13 Cl :dzz 0.0003 -0.0024 -0.0003 -0.0095 0.0374 -0.0437 0.2464
Orbital 8 9 10 11 12 13
1 H :s 0.0820 0.4318 -0.0000 1.5617 1.6466 -0.5052
2 H :s -0.1788 -1.7345 0.0000 -0.7779 -0.2106 0.6915
3 H :pz -0.1403 -0.2134 -0.0000 -0.2602 1.5353 -0.2791
4 Cl :s 0.1045 -0.1769 0.0000 0.0645 0.0242 0.0065
5 Cl :s 0.6673 -1.1556 0.0000 0.4137 0.1213 -0.5901
6 Cl :s 1.6052 -2.6713 0.0000 0.8525 -0.0646 -3.6130
7 Cl :s -2.2919 4.5119 -0.0000 -1.5188 -1.1387 -0.4936
8 Cl :pz 0.1346 0.1188 -0.0000 -0.0708 0.1865 -0.0590
9 Cl :pz 1.3508 1.0922 -0.0000 -0.4351 1.3734 -0.4141
10 Cl :pz -1.5947 -1.8381 0.0000 0.9317 -0.1494 0.4173
11 Cl :dxx 0.1242 -0.1669 -0.5000 0.3420 0.2800 1.0445
12 Cl :dyy 0.1242 -0.1669 0.5000 0.3420 0.2800 1.0445
13 Cl :dzz 0.2159 -0.2040 0.0000 -0.4375 -0.5558 1.1710
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 0.0238 -0.0229 -0.3222 1.0363
2 Cl :px 0.9999 -0.0011 -0.1919 0.0047 0.0057
3 Cl :px -0.0025 0.9688 -1.8129 0.0965 -0.0443
4 Cl :px 0.0007 0.0292 2.0709 0.0027 -0.2222
5 Cl :dxz -0.0002 -0.0161 0.0241 0.8562 0.6120
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 0.0238 -0.0229 -0.3222 1.0363
2 Cl :py 0.9999 -0.0011 -0.1919 0.0047 0.0057
3 Cl :py -0.0025 0.9688 -1.8129 0.0965 -0.0443
4 Cl :py 0.0007 0.0292 2.0709 0.0027 -0.2222
5 Cl :dyz -0.0002 -0.0161 0.0241 0.8562 0.6120
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:17:57 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2460725764743188
Iter. 1: Coupled cluster CC2 energy : -460.2460704100306543
Iter. 2: Coupled cluster CC2 energy : -460.2465051850666669
Iter. 3: Coupled cluster CC2 energy : -460.2465245286630307
Iter. 4: Coupled cluster CC2 energy : -460.2465216416758835
Iter. 5: Coupled cluster CC2 energy : -460.2465215256665374
Iter. 6: Coupled cluster CC2 energy : -460.2465216794948333
Iter. 7: Coupled cluster CC2 energy : -460.2465216742702978
CC2 energy converged to within 0.10D-07 is -460.246521674270
Final 2-norm of the CC vector function: 1.37804897D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total MP2 energy: -460.2460725765
Total CC2 energy: -460.2465216743
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4951127429 13.4727030748
2 0.8048368580 21.9007249704
3 0.8572702777 23.3275108975
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.751408931350966
@@ 1 2 -459.441684816233249
@@ 1 3 -459.389251396599207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5955 %
Double Excitation Contribution : 2.4045 %
||T1||/||T2|| : 6.3710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.977699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.044840 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.053599 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048644 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.039431 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.032802 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.039431 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.032801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6109 %
Double Excitation Contribution : 2.3891 %
||T1||/||T2|| : 6.3919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.927652 |
| 2 2 | 2 2 | 45 | | 0.228776 |
| 3 3 | 2 2 | 51 | | 0.228779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.044411 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.044386 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.033836 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.039803 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.039803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution : 1.3244 %
||T1||/||T2|| : 8.6318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.702157 |
| 3 3 | 1 2 | 50 | | 0.702094 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.029446 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.029442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023016
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3907459544 10.6327382927
2 0.6963417783 18.9484236709
3 0.7479912996 20.3538786388
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.855775719905694
@@ 1 2 -459.550179895965243
@@ 1 3 -459.498530374681991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5060 %
Double Excitation Contribution (+/-): 0.1329 % / 0.3611 %
||T1||/||T2|| : 14.1924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.958115 |
| 1 1 | 2 5 | 34 | | -0.224298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016956 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020725 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.017738 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.017738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4991 %
Double Excitation Contribution (+/-): 0.1259 % / 0.3750 %
||T1||/||T2|| : 14.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.218141 |
| 1 1 | 2 5 | 34 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.014680 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018083 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017038 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014383 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017644 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6315 %
Double Excitation Contribution (+/-): 0.0754 % / 0.2931 %
||T1||/||T2|| : 16.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.459197 |
| 2 2 | 1 2 | 44 | | 0.587504 |
| 3 3 | 1 2 | 50 | | 0.587486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016072 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.013533 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.013532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012140
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098763922 8.4321655644
2 0.6229869307 16.9523367292
3 0.8250038959 22.4494979853
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.936645282118263
@@ 2 2 -459.623534743565926
@@ 2 3 -459.421517778397345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4283 %
Double Excitation Contribution : 2.5717 %
||T1||/||T2|| : 6.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.069033 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.035033 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.040615 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.036137 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.043053 |
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.033375 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.033375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2967 %
Double Excitation Contribution : 2.7033 %
||T1||/||T2|| : 5.9994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.036610 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045454 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.033166 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.045520 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.056577 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.038774 |
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.032995 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8705 %
Double Excitation Contribution : 2.1295 %
||T1||/||T2|| : 6.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.984505 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.029201 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.032307 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.032589 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.033590 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035137 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | -0.030538 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029186
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849061985 7.7526920316
2 0.5941620022 16.1679705248
3 0.7955148325 21.6470597507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.961615475754400
@@ 2 2 -459.652359672071213
@@ 2 3 -459.451006841812955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5294 %
||T1||/||T2|| : 11.8957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.975331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.030446 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.023546 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.017220 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.017246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2153 %
Double Excitation Contribution (+/-): 0.2137 % / 0.5711 %
||T1||/||T2|| : 11.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.974496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019953 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018132 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.027588 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.026194 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4393 %
Double Excitation Contribution (+/-): 0.1361 % / 0.4246 %
||T1||/||T2|| : 13.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.979134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.016466 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.015635 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.015589 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.015589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098763922 8.4321655644
2 0.6229869307 16.9523367292
3 0.8250038959 22.4494979853
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.936645282118263
@@ 3 2 -459.623534743565926
@@ 3 3 -459.421517778397345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4283 %
Double Excitation Contribution : 2.5717 %
||T1||/||T2|| : 6.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975199 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.033375 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.043053 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.069033 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.035033 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.036137 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.040615 |
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.033375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2967 %
Double Excitation Contribution : 2.7033 %
||T1||/||T2|| : 5.9994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032995 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.036610 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.033166 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045454 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.045520 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.056577 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.038774 |
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.032995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8705 %
Double Excitation Contribution : 2.1295 %
||T1||/||T2|| : 6.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.984505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.032589 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.029201 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.033590 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035137 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.032307 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | -0.030538 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849061985 7.7526920316
2 0.5941620022 16.1679705248
3 0.7955148325 21.6470597507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.961615475754400
@@ 3 2 -459.652359672071213
@@ 3 3 -459.451006841812955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2983 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5294 %
||T1||/||T2|| : 11.8957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.975331 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.030446 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.017246 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.023546 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.017220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2153 %
Double Excitation Contribution (+/-): 0.2137 % / 0.5711 %
||T1||/||T2|| : 11.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.974496 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019953 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018132 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.027588 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.026194 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4393 %
Double Excitation Contribution (+/-): 0.1361 % / 0.4246 %
||T1||/||T2|| : 13.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.979134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.015589 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.016466 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.015635 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.015589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.866
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8563792711 23.3032653741
2 0.8572703507 23.3275128839
3 0.9226957495 25.1078285483
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.390142403215407
@@ 4 2 -459.389251323599240
@@ 4 3 -459.323825924778021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5268 %
Double Excitation Contribution : 1.4732 %
||T1||/||T2|| : 8.1779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701598 |
| 3 2 | 1 2 | 9 | | -0.701598 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029420 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029420 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029420 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5102 %
Double Excitation Contribution : 1.4898 %
||T1||/||T2|| : 8.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701537 |
| 3 2 | 1 2 | 9 | | 0.701537 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.029419 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4875 %
Double Excitation Contribution : 1.5125 %
||T1||/||T2|| : 8.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701178 |
| 3 2 | 2 2 | 10 | | -0.701178 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031068 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031068 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031068 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024596
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8179420798 22.2573361950
2 0.8593198647 23.3832829968
3 0.8852333544 24.0884249219
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.428579594466498
@@ 4 2 -459.387201809600640
@@ 4 3 -459.361288319875200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6247 %
Double Excitation Contribution (+/-): 0.0913 % / 0.2840 %
||T1||/||T2|| : 16.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704129 |
| 3 2 | 1 2 | 9 | | 0.704129 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013725 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5624 %
Double Excitation Contribution (+/-): 0.0864 % / 0.3512 %
||T1||/||T2|| : 15.0835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.705241 |
| 3 2 | 1 2 | 9 | | 0.705241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010040 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003408 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010164 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004621 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003408 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005547 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004621 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003132 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.003523 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005547 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010164 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.003523 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006580 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007896 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008729 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.005403 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006002 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008729 |
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.003313 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003131 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.003313 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005278 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006199 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005648 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.003016 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003016 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006002 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008729 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.003313 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003016 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006580 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005278 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007896 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006199 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005648 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008729 |
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.003313 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.003016 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.005403 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003131 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.003453 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005458 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005604 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006201 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011342 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.009619 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006452 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003427 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.003453 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.003405 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.003453 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.008232 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006452 |
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.003043 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004207 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007565 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004581 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003252 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004524 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004207 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003587 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005458 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005458 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.006957 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003427 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.006195 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007565 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003587 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005604 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005604 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.003453 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005458 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005604 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011342 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006201 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.003405 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.003872 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004581 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004111 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004003 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003450 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008803 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.003865 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003149 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004551 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006002 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008803 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010709 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.003429 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004185 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004219 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.003865 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.002889 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004884 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.003954 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.004318 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005287 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.003414 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.002797 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003684 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008803 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.003865 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003346 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004541 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004207 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003346 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004541 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003149 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004551 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006002 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008803 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.002889 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003429 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004185 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004219 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.003865 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010709 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004207 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005287 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003684 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004884 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.003954 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.004318 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.003414 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.002797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199562
Printed all double excitations greater than 0.002646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6454 %
Double Excitation Contribution (+/-): 0.0821 % / 0.2725 %
||T1||/||T2|| : 16.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.701713 |
| 3 2 | 2 2 | 10 | | 0.701713 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.014768 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.014768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011910
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2465216742702978
Iter. 1: Coupled cluster CCSD energy : -460.2584200224509345
Iter. 2: Coupled cluster CCSD energy : -460.2613020673197184
Iter. 3: Coupled cluster CCSD energy : -460.2614362126068386
Iter. 4: Coupled cluster CCSD energy : -460.2614452127535287
Iter. 5: Coupled cluster CCSD energy : -460.2614398803898439
Iter. 6: Coupled cluster CCSD energy : -460.2614403550370525
Iter. 7: Coupled cluster CCSD energy : -460.2614404181194914
Iter. 8: Coupled cluster CCSD energy : -460.2614403860693528
Iter. 9: Coupled cluster CCSD energy : -460.2614403925763327
CCSD energy converged to within 0.10D-07 is -460.261440392576
Final 2-norm of the CC vector function: 2.78735709D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2465216743
Total CCSD energy: -460.2614403926
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4911278150 13.3642676711
2 0.7782121772 21.1762305506
3 0.8006120150 21.7857611422
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.770312577541461
@@ 1 2 -459.483228215378460
@@ 1 3 -459.460828377617531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1935 %
Double Excitation Contribution : 3.8065 %
||T1||/||T2|| : 5.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.053539 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.075686 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.063479 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044048 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4507 %
Double Excitation Contribution : 27.5493 %
||T1||/||T2|| : 1.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.735311 |
| 1 1 | 2 5 | 34 | | 0.283698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.112720 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.173522 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.202971 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.154425 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.202971 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.154425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8911
Printed all single excitations greater than 0.170236
Printed all double excitations greater than 0.104975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3342 %
Double Excitation Contribution : 6.6658 %
||T1||/||T2|| : 3.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.278594 |
| 1 1 | 2 5 | 34 | | 0.878937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.070640 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059729 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.072316 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.057090 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.072316 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.057090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.193219
Printed all double excitations greater than 0.051636
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3889367731 10.5835079662
2 0.6930964543 18.8601139122
3 0.7386464352 20.0995919430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.872503619475765
@@ 1 2 -459.568343938287228
@@ 1 3 -459.522793957396289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2909 %
Double Excitation Contribution (+/-): 0.1359 % / 0.5732 %
||T1||/||T2|| : 11.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957092 |
| 1 1 | 2 5 | 34 | | -0.225870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020289 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026486 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020932 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2240 %
Double Excitation Contribution (+/-): 0.1299 % / 0.6461 %
||T1||/||T2|| : 11.3078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.220829 |
| 1 1 | 2 5 | 34 | | 0.947387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.025903 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021877 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.017775 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021513 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6631 %
Double Excitation Contribution (+/-): 0.1081 % / 1.2288 %
||T1||/||T2|| : 8.5907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.611077 |
| 2 2 | 1 2 | 44 | | 0.501640 |
| 3 3 | 1 2 | 50 | | 0.501637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.035703 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.029618 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.029618 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.030852 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.030852 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.030853 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.030853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3054928496 8.3128833028
2 0.6167267894 16.7819896180
3 0.8140733334 22.1520622498
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.955947543015327
@@ 2 2 -459.644713603210562
@@ 2 3 -459.447367059191492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7755 %
Double Excitation Contribution : 4.2245 %
||T1||/||T2|| : 4.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.965950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.100827 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.045792 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6797 %
Double Excitation Contribution : 4.3203 %
||T1||/||T2|| : 4.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.963892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.053906 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.062472 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.076671 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.057026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7834 %
Double Excitation Contribution : 6.2166 %
||T1||/||T2|| : 3.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.961878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.138763 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.060292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823402225 7.6828682733
2 0.5898692380 16.0511584676
3 0.7855914346 21.3770303577
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.979100170040510
@@ 2 2 -459.671571154621176
@@ 2 3 -459.475848958022482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9952 %
Double Excitation Contribution (+/-): 0.1558 % / 0.8491 %
||T1||/||T2|| : 9.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.043453 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.027170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1897 % / 0.8986 %
||T1||/||T2|| : 9.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972714 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.024031 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.025375 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.037150 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.028738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8835 %
Double Excitation Contribution (+/-): 0.1360 % / 1.9805 %
||T1||/||T2|| : 6.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.098183 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.038388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029097
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3054928496 8.3128833028
2 0.6167267894 16.7819896180
3 0.8140733334 22.1520622498
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.955947543015327
@@ 3 2 -459.644713603210619
@@ 3 3 -459.447367059191492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7755 %
Double Excitation Contribution : 4.2245 %
||T1||/||T2|| : 4.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.965950 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065143 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.100827 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.045792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6797 %
Double Excitation Contribution : 4.3203 %
||T1||/||T2|| : 4.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.963892 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.053906 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.062472 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.076671 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.057026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7834 %
Double Excitation Contribution : 6.2166 %
||T1||/||T2|| : 3.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.961878 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.138763 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193684
Printed all double excitations greater than 0.049866
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823402225 7.6828682733
2 0.5898692380 16.0511584676
3 0.7855914346 21.3770303577
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.979100170040510
@@ 3 2 -459.671571154621176
@@ 3 3 -459.475848958022482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9952 %
Double Excitation Contribution (+/-): 0.1558 % / 0.8491 %
||T1||/||T2|| : 9.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973204 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.043453 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.027170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.1897 % / 0.8986 %
||T1||/||T2|| : 9.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972714 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.024031 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.025375 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.037150 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.028738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8835 %
Double Excitation Contribution (+/-): 0.1360 % / 1.9805 %
||T1||/||T2|| : 6.8005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.098183 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.038388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029097
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8418693936 22.9084315227
2 0.8486516453 23.0929859815
3 0.8633317827 23.4924528406
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.419570999018845
@@ 4 2 -459.412788747244235
@@ 4 3 -459.398108609843405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5462 %
Double Excitation Contribution : 40.4538 %
||T1||/||T2|| : 1.2132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.544275 |
| 3 2 | 1 2 | 9 | | 0.544275 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.548849 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.170106 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.170106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.154332
Printed all double excitations greater than 0.127207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9413 %
Double Excitation Contribution : 3.0587 %
||T1||/||T2|| : 5.6297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.696067 |
| 3 2 | 1 2 | 9 | | -0.696067 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036970 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.036970 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.036970 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.036970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6487 %
Double Excitation Contribution : 48.3513 %
||T1||/||T2|| : 1.0335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.498761 |
| 3 2 | 1 2 | 9 | | 0.498761 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.620178 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.166684 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.166684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.143734
Printed all double excitations greater than 0.139070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7969986703 21.6874370327
2 0.8131932176 22.1281130798
3 0.8528503065 23.2072373631
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.464441722263643
@@ 4 2 -459.448247175023937
@@ 4 3 -459.408590086100958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2748 %
Double Excitation Contribution (+/-): 0.5079 % / 81.2172 %
||T1||/||T2|| : 0.4729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.287985 |
| 2 3 | 2 2 | 16 | | 0.091232 |
| 3 2 | 1 2 | 9 | | -0.287985 |
| 3 2 | 2 2 | 10 | | -0.091232 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.804015 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.233323 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.233323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.085498
Printed all double excitations greater than 0.180804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3316 %
Double Excitation Contribution (+/-): 0.0997 % / 0.5687 %
||T1||/||T2|| : 12.1903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703418 |
| 3 2 | 1 2 | 9 | | 0.703418 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017698 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017698 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.016618 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.016618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4426 %
Double Excitation Contribution (+/-): 0.1719 % / 1.3855 %
||T1||/||T2|| : 7.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.700581 |
| 3 2 | 1 2 | 9 | | 0.700581 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.077631 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024959
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2614403925763327
Iter. 1: Coupled cluster CC3 energy : -460.2638320218497370
Iter. 2: Coupled cluster CC3 energy : -460.2639972507536186
Iter. 3: Coupled cluster CC3 energy : -460.2640469195512765
Iter. 4: Coupled cluster CC3 energy : -460.2640471927985004
Iter. 5: Coupled cluster CC3 energy : -460.2640457776723792
Iter. 6: Coupled cluster CC3 energy : -460.2640455271148312
Iter. 7: Coupled cluster CC3 energy : -460.2640454432888646
Iter. 8: Coupled cluster CC3 energy : -460.2640454491503306
CC3 energy converged to within 0.10D-07 is -460.264045449150
Final 2-norm of the CC vector function: 2.90752369D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2614403926
Total CC3 energy: -460.2640454492
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2705
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.800612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4888929437 13.3034537289
2 0.7490525941 20.3827579320
3 0.7964156265 21.6715716022
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.775152505436381
@@ 1 2 -459.514992855031494
@@ 1 3 -459.467629822698711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6694 %
Double Excitation Contribution : 4.3306 %
||T1||/||T2|| : 4.7002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056611 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086667 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066893 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046304 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8863 %
Double Excitation Contribution : 49.1137 %
||T1||/||T2|| : 1.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.652533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.160192 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178028 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.340863 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214792 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.340864 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8988
Printed all single excitations greater than 0.142669
Printed all double excitations greater than 0.140162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4903 %
Double Excitation Contribution : 5.5097 %
||T1||/||T2|| : 4.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.917878 |
| 2 2 | 2 2 | 45 | | 0.213103 |
| 3 3 | 2 2 | 51 | | 0.213103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.057122 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056513 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.051619 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.051975 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.049355 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.049355 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.057440 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.057440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194412
Printed all double excitations greater than 0.046945
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= 0.796416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488897 13.303552
2 0.749124 20.384708
3 0.796422 21.671757
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.467623006032454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6698 %
Double Excitation Contribution : 4.3302 %
||T1||/||T2|| : 4.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056611 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086659 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066892 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046303 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195622
Printed all double excitations greater than 0.041618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9280 %
Double Excitation Contribution : 49.0720 %
||T1||/||T2|| : 1.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.652783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.160089 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178040 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.340603 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.214739 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.340603 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8987
Printed all single excitations greater than 0.142728
Printed all double excitations greater than 0.140103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4889 %
Double Excitation Contribution : 5.5111 %
||T1||/||T2|| : 4.1407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.917859 |
| 2 2 | 2 2 | 45 | | 0.213079 |
| 3 3 | 2 2 | 51 | | 0.213079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.057118 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056535 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.051563 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.051991 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.049356 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.049356 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.057469 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.057469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046952
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= 0.749124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488952 13.305051
2 0.749906 20.405980
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= 0.749906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488951 13.305036
2 0.749898 20.405759
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.514147586927209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6805 %
Double Excitation Contribution : 4.3195 %
||T1||/||T2|| : 4.7065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.966915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056548 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.086444 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066844 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046264 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4313 %
Double Excitation Contribution : 48.5687 %
||T1||/||T2|| : 1.0290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | -0.655648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.159317 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.178335 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.337463 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.213869 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.337463 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.213869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8979
Printed all single excitations greater than 0.143431
Printed all double excitations greater than 0.139382
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489226 13.312512
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489226 13.312507
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 -459.774819793822189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7303 %
Double Excitation Contribution : 4.2697 %
||T1||/||T2|| : 4.7351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.967183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056288 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.085328 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.066603 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.046083 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.046083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041327
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.738646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3883425956 10.5673395744
2 0.6917709401 18.8240448366
3 0.7365641676 20.0429305609
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.875702853534676
@@ 1 2 -459.572274509040597
@@ 1 3 -459.527481281510916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2264 %
Double Excitation Contribution (+/-): 0.1451 % / 0.6284 %
||T1||/||T2|| : 11.3258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957015 |
| 1 1 | 2 5 | 34 | | -0.225018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022320 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028105 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021782 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7127 %
||T1||/||T2|| : 10.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.219047 |
| 1 1 | 2 5 | 34 | | 0.945643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028245 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022898 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022201 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3579 %
Double Excitation Contribution (+/-): 0.1233 % / 1.5188 %
||T1||/||T2|| : 7.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.614769 |
| 2 2 | 1 2 | 44 | | 0.497091 |
| 3 3 | 1 2 | 50 | | 0.497090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.025699 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041526 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.032536 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.032536 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.033981 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.033981 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.033981 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.033981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025629
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= 0.736564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388343 10.567343
2 0.691772 18.824060
3 0.736564 20.042921
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.527481641292354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2264 %
Double Excitation Contribution (+/-): 0.1451 % / 0.6284 %
||T1||/||T2|| : 11.3258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957015 |
| 1 1 | 2 5 | 34 | | -0.225018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022320 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028105 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021782 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1446 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7127 %
||T1||/||T2|| : 10.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.219047 |
| 1 1 | 2 5 | 34 | | 0.945645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028245 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022898 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022201 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3579 %
Double Excitation Contribution (+/-): 0.1233 % / 1.5188 %
||T1||/||T2|| : 7.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.614771 |
| 2 2 | 1 2 | 44 | | 0.497092 |
| 3 3 | 1 2 | 50 | | 0.497091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.025699 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041526 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.032536 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.032536 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.033981 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.033981 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.033981 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.033981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025629
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= 0.691772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388366 10.567984
2 0.691805 18.824979
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.572240164996515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2274 %
Double Excitation Contribution (+/-): 0.1449 % / 0.6277 %
||T1||/||T2|| : 11.3325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957020 |
| 1 1 | 2 5 | 34 | | -0.225025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022291 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.028084 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021769 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1457 %
Double Excitation Contribution (+/-): 0.1424 % / 0.7119 %
||T1||/||T2|| : 10.7730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.219067 |
| 1 1 | 2 5 | 34 | | 0.945650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.028215 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.022887 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.022191 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018485
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388519 10.572141
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388519 10.572141
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 -459.875526421635527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1441 % / 0.6222 %
||T1||/||T2|| : 11.3799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.957022 |
| 1 1 | 2 5 | 34 | | -0.225119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022062 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027925 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021695 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.814073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3029971459 8.2449717513
2 0.6145204244 16.7219513730
3 0.8083131698 21.9953202258
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.961048303259815
@@ 2 2 -459.649525024756713
@@ 2 3 -459.455732279336928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.961861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117522 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048274 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0123 %
Double Excitation Contribution : 4.9877 %
||T1||/||T2|| : 4.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.960328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057412 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065924 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.089219 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4162 %
Double Excitation Contribution : 16.5838 %
||T1||/||T2|| : 2.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.903929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.321896 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.100704 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.099221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.182665
Printed all double excitations greater than 0.081447
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= 0.808313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303002 8.245096
2 0.614522 16.721994
3 0.808339 21.996018
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.455706641384836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0761 %
Double Excitation Contribution : 4.9239 %
||T1||/||T2|| : 4.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.961864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117516 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048275 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0123 %
Double Excitation Contribution : 4.9877 %
||T1||/||T2|| : 4.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.960329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057412 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065924 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.089221 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4161 %
Double Excitation Contribution : 16.5839 %
||T1||/||T2|| : 2.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.903929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.321897 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.100705 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.099221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.182665
Printed all double excitations greater than 0.081447
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= 0.614522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303195 8.250354
2 0.614666 16.725914
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= 0.614666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303195 8.250351
2 0.614666 16.725913
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 -459.649379434168679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1312 %
Double Excitation Contribution : 4.8688 %
||T1||/||T2|| : 4.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.962187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.116128 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048077 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0648 %
Double Excitation Contribution : 4.9352 %
||T1||/||T2|| : 4.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.960613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.057155 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.065725 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.088229 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303474 8.257961
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303474 8.257956
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 -459.960571150896158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2012 %
Double Excitation Contribution : 4.7988 %
||T1||/||T2|| : 4.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.962599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.114385 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.047825 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043812
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.785591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805400992 7.6338844268
2 0.5881613843 16.0046854053
3 0.7739500211 21.0602513844
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.983505349906864
@@ 2 2 -459.675884064862146
@@ 2 3 -459.490095428017412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8443 %
Double Excitation Contribution (+/-): 0.1730 % / 0.9827 %
||T1||/||T2|| : 9.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.971894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050881 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0609 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027548 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025725 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030966 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042507 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6582 %
Double Excitation Contribution (+/-): 0.3288 % / 14.0129 %
||T1||/||T2|| : 2.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.900255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.327990 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.093500 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.097981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.185103
Printed all double excitations greater than 0.075741
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= 0.773950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280542 7.633948
2 0.588156 16.004542
3 0.774077 21.063693
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= 0.774077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280542 7.633948
2 0.588156 16.004544
3 0.774076 21.063678
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.489969504813587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.1730 % / 0.9823 %
||T1||/||T2|| : 9.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.971901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050843 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7028 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0606 %
||T1||/||T2|| : 8.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027490 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025725 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030964 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042511 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8407 %
Double Excitation Contribution (+/-): 0.3252 % / 13.8341 %
||T1||/||T2|| : 2.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.901299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.325721 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.093026 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.097321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185301
Printed all double excitations greater than 0.075258
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= 0.588156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280694 7.638077
2 0.588275 16.007776
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= 0.588275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280694 7.638078
2 0.588275 16.007778
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 -459.675770428557030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9722 %
||T1||/||T2|| : 9.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.972002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050260 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7202 %
Double Excitation Contribution (+/-): 0.2326 % / 1.0472 %
||T1||/||T2|| : 8.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.971746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.026600 |
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.025628 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.030493 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.042117 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022626
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280913 7.644038
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280913 7.644038
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 -459.983132203679531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.1700 % / 0.9588 %
||T1||/||T2|| : 9.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.972141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.049468 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.814073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3029971459 8.2449717513
2 0.6145204244 16.7219513730
3 0.8083131698 21.9953202258
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.961048303259815
@@ 3 2 -459.649525024756770
@@ 3 3 -459.455732279336985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0760 %
Double Excitation Contribution : 4.9240 %
||T1||/||T2|| : 4.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.961861 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069805 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117522 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0123 %
Double Excitation Contribution : 4.9877 %
||T1||/||T2|| : 4.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.960328 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057412 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065924 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.089219 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4162 %
Double Excitation Contribution : 16.5838 %
||T1||/||T2|| : 2.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.903929 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.321896 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.100704 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.099221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.182665
Printed all double excitations greater than 0.081447
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= 0.808313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303002 8.245096
2 0.614522 16.721994
3 0.808339 21.996018
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.455706641384836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0761 %
Double Excitation Contribution : 4.9239 %
||T1||/||T2|| : 4.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.961864 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069804 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117516 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0123 %
Double Excitation Contribution : 4.9877 %
||T1||/||T2|| : 4.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.960329 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057412 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065924 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.089221 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4161 %
Double Excitation Contribution : 16.5839 %
||T1||/||T2|| : 2.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.903929 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.321897 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.100705 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.099221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.182665
Printed all double excitations greater than 0.081447
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= 0.614522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303195 8.250354
2 0.614666 16.725914
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= 0.614666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303195 8.250351
2 0.614666 16.725913
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 -459.649379434168679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1312 %
Double Excitation Contribution : 4.8688 %
||T1||/||T2|| : 4.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.962187 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069498 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.116128 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0648 %
Double Excitation Contribution : 4.9352 %
||T1||/||T2|| : 4.3889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.960613 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.057155 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.065725 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.088229 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.062255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303474 8.257961
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303474 8.257956
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 -459.960571150896158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2012 %
Double Excitation Contribution : 4.7988 %
||T1||/||T2|| : 4.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.962599 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069093 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.114385 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195142
Printed all double excitations greater than 0.043812
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.785591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805400992 7.6338844268
2 0.5881613843 16.0046854053
3 0.7739500211 21.0602513844
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.983505349906864
@@ 3 2 -459.675884064862146
@@ 3 3 -459.490095428017412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8443 %
Double Excitation Contribution (+/-): 0.1730 % / 0.9827 %
||T1||/||T2|| : 9.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.971894 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050881 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7025 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0609 %
||T1||/||T2|| : 8.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971643 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027548 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025725 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030966 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042507 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6582 %
Double Excitation Contribution (+/-): 0.3288 % / 14.0129 %
||T1||/||T2|| : 2.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.900255 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.327990 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.093500 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.097981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.185103
Printed all double excitations greater than 0.075741
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= 0.773950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280542 7.633948
2 0.588156 16.004542
3 0.774077 21.063693
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= 0.774077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280542 7.633948
2 0.588156 16.004544
3 0.774076 21.063678
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.489969504813587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.1730 % / 0.9823 %
||T1||/||T2|| : 9.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.971901 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050843 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7028 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0606 %
||T1||/||T2|| : 8.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971649 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027490 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025725 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030964 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042511 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8407 %
Double Excitation Contribution (+/-): 0.3252 % / 13.8341 %
||T1||/||T2|| : 2.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.901299 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.325721 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.093026 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.097321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185301
Printed all double excitations greater than 0.075258
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= 0.588156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280694 7.638077
2 0.588275 16.007776
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= 0.588275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280694 7.638078
2 0.588275 16.007778
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 -459.675770428557030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9722 %
||T1||/||T2|| : 9.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.972002 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050260 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7202 %
Double Excitation Contribution (+/-): 0.2326 % / 1.0472 %
||T1||/||T2|| : 8.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.971746 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.026600 |
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.025628 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.030493 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.042117 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022626
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280913 7.644038
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280913 7.644038
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 -459.983132203679531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.1700 % / 0.9588 %
||T1||/||T2|| : 9.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.972141 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.049468 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7601725151 20.6853463743
2 0.8463386713 23.0300467562
3 0.8503280042 23.1386020256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.503872934047422
@@ 4 2 -459.417706777860133
@@ 4 3 -459.413717444992699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6196 %
Double Excitation Contribution : 98.3804 %
||T1||/||T2|| : 0.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.078605 |
| 2 3 | 2 2 | 16 | | 0.043577 |
| 3 2 | 1 2 | 9 | | 0.078605 |
| 3 2 | 2 2 | 10 | | 0.043577 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.909200 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226605 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.025453
Printed all double excitations greater than 0.198374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution : 3.2588 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695371 |
| 3 2 | 1 2 | 9 | | -0.695371 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9992 %
Double Excitation Contribution : 4.0008 %
||T1||/||T2|| : 4.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.692084 |
| 3 2 | 1 2 | 9 | | 0.692084 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.106030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195958
Printed all double excitations greater than 0.040004
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= 0.850328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.760707 20.699901
2 0.846349 23.030337
3 0.850349 23.139164
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.413696808092766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6398 %
Double Excitation Contribution : 98.3602 %
||T1||/||T2|| : 0.1291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.079199 |
| 2 3 | 2 2 | 16 | | 0.043653 |
| 3 2 | 1 2 | 9 | | 0.079199 |
| 3 2 | 2 2 | 10 | | 0.043653 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.908901 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226890 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.025611
Printed all double excitations greater than 0.198353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution : 3.2588 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695371 |
| 3 2 | 1 2 | 9 | | -0.695371 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9874 %
Double Excitation Contribution : 4.0126 %
||T1||/||T2|| : 4.8909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.692039 |
| 3 2 | 1 2 | 9 | | 0.692039 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.106578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040063
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= 0.846349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.760869 20.704311
2 0.846353 23.030425
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.417692886927625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6443 %
Double Excitation Contribution : 98.3557 %
||T1||/||T2|| : 0.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.079306 |
| 2 3 | 2 2 | 16 | | 0.043718 |
| 3 2 | 1 2 | 9 | | 0.079306 |
| 3 2 | 2 2 | 10 | | 0.043718 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.908813 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.226994 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.226994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.025646
Printed all double excitations greater than 0.198349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution : 3.2588 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695371 |
| 3 2 | 1 2 | 9 | | -0.695371 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037549 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037549 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037549 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.760869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.764206 20.795115
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.764081 20.791704
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.764086 20.791832
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.499959655235955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7867 %
Double Excitation Contribution : 98.2133 %
||T1||/||T2|| : 0.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.083245 |
| 2 3 | 2 2 | 16 | | 0.044527 |
| 3 2 | 1 2 | 9 | | 0.083245 |
| 3 2 | 2 2 | 10 | | 0.044527 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.906906 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.228696 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.228696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.026734
Printed all double excitations greater than 0.198205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.852850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7048727531 19.1805633045
2 0.8107959087 22.0628789875
3 0.8492154429 23.1083276932
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.559172696023325
@@ 4 2 -459.453249540451168
@@ 4 3 -459.414830006273633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3285 %
Double Excitation Contribution (+/-): 0.4731 % / 97.1984 %
||T1||/||T2|| : 0.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.089631 |
| 2 3 | 2 2 | 16 | | 0.059718 |
| 3 2 | 1 2 | 9 | | -0.089631 |
| 3 2 | 2 2 | 10 | | -0.059718 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.906028 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.221457 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.221457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.030519
Printed all double excitations greater than 0.197658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6211 %
||T1||/||T2|| : 11.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703286 |
| 3 2 | 1 2 | 9 | | 0.703286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9013 %
Double Excitation Contribution (+/-): 0.2305 % / 0.8682 %
||T1||/||T2|| : 9.4878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702778 |
| 3 2 | 1 2 | 9 | | 0.702778 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.032094 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020964
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= 0.849215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.705029 19.184803
2 0.810798 22.062944
3 0.849219 23.108419
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.414826635289330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3341 %
Double Excitation Contribution (+/-): 0.4732 % / 97.1927 %
||T1||/||T2|| : 0.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.089778 |
| 2 3 | 2 2 | 16 | | 0.059730 |
| 3 2 | 1 2 | 9 | | -0.089778 |
| 3 2 | 2 2 | 10 | | -0.059730 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.905957 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.221507 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.221507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.030556
Printed all double excitations greater than 0.197652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6211 %
||T1||/||T2|| : 11.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703286 |
| 3 2 | 1 2 | 9 | | 0.703286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9012 %
Double Excitation Contribution (+/-): 0.2305 % / 0.8683 %
||T1||/||T2|| : 9.4871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.702778 |
| 3 2 | 1 2 | 9 | | 0.702778 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.032121 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.032929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020965
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= 0.810798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706646 19.228823
2 0.810823 22.063621
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.453222255838000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4014 %
Double Excitation Contribution (+/-): 0.4755 % / 97.1231 %
||T1||/||T2|| : 0.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.091360 |
| 2 3 | 2 2 | 16 | | 0.060140 |
| 3 2 | 1 2 | 9 | | -0.091360 |
| 3 2 | 2 2 | 10 | | -0.060140 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.905034 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.222382 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.222382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.030993
Printed all double excitations greater than 0.197584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2763 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6211 %
||T1||/||T2|| : 11.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703286 |
| 3 2 | 1 2 | 9 | | 0.703286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017990 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017990 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.018281 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017014
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710737 19.340129
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710586 19.336031
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710592 19.336181
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.553453864944288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5786 %
Double Excitation Contribution (+/-): 0.4807 % / 96.9407 %
||T1||/||T2|| : 0.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.095470 |
| 2 3 | 2 2 | 16 | | 0.061100 |
| 3 2 | 1 2 | 9 | | -0.095470 |
| 3 2 | 2 2 | 10 | | -0.061100 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.902766 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.224371 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.224371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.032116
Printed all double excitations greater than 0.197405
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0897008200
Total MP2 energy: -460.2460725765
Total CC2 energy: -460.2465216743
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4951127 | 13.47270 | 108664.686 | 97.60 |
| ^1A1 | 2 | 0.8048369 | 21.90072 | 176641.271 | 97.61 |
| ^1A1 | 3 | 0.8572703 | 23.32751 | 188149.076 | 98.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3907460 | 10.63274 | 85758.824 | 99.51 |
| ^3A1 | 2 | 0.6963418 | 18.94842 | 152829.354 | 99.50 |
| ^3A1 | 3 | 0.7479913 | 20.35388 | 164165.113 | 99.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3098764 | 8.43217 | 68010.006 | 97.43 |
| ^1B1 | 2 | 0.6229869 | 16.95234 | 136729.826 | 97.30 |
| ^1B1 | 3 | 0.8250039 | 22.44950 | 181067.424 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2849062 | 7.75269 | 62529.682 | 99.30 |
| ^3B1 | 2 | 0.5941620 | 16.16797 | 130403.485 | 99.22 |
| ^3B1 | 3 | 0.7955148 | 21.64706 | 174595.323 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3098764 | 8.43217 | 68010.006 | 97.43 |
| ^1B2 | 2 | 0.6229869 | 16.95234 | 136729.826 | 97.30 |
| ^1B2 | 3 | 0.8250039 | 22.44950 | 181067.424 | 97.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2849062 | 7.75269 | 62529.682 | 99.30 |
| ^3B2 | 2 | 0.5941620 | 16.16797 | 130403.485 | 99.22 |
| ^3B2 | 3 | 0.7955148 | 21.64706 | 174595.323 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8563793 | 23.30327 | 187953.523 | 98.53 |
| ^1A2 | 2 | 0.8572704 | 23.32751 | 188149.092 | 98.51 |
| ^1A2 | 3 | 0.9226957 | 25.10783 | 202508.308 | 98.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8179421 | 22.25734 | 179517.535 | 99.62 |
| ^3A2 | 2 | 0.8593199 | 23.38328 | 188598.909 | 99.56 |
| ^3A2 | 3 | 0.8852334 | 24.08842 | 194286.262 | 99.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7514089314
2 ^1A1 -459.4416848162
3 ^1A1 -459.3892513966
1 ^3A1 -459.8557757199
2 ^3A1 -459.5501798960
3 ^3A1 -459.4985303747
1 ^1B1 -459.9366452821
2 ^1B1 -459.6235347436
3 ^1B1 -459.4215177784
1 ^3B1 -459.9616154758
2 ^3B1 -459.6523596721
3 ^3B1 -459.4510068418
1 ^1B2 -459.9366452821
2 ^1B2 -459.6235347436
3 ^1B2 -459.4215177784
1 ^3B2 -459.9616154758
2 ^3B2 -459.6523596721
3 ^3B2 -459.4510068418
1 ^1A2 -459.3901424032
2 ^1A2 -459.3892513236
3 ^1A2 -459.3238259248
1 ^3A2 -459.4285795945
2 ^3A2 -459.3872018096
3 ^3A2 -459.3612883199
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2465216743
Total CCSD energy: -460.2614403926
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4911278 | 13.36427 | 107790.095 | 96.19 |
| ^1A1 | 2 | 0.7782122 | 21.17623 | 170797.829 | 72.45 |
| ^1A1 | 3 | 0.8006120 | 21.78576 | 175714.025 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3889368 | 10.58351 | 85361.754 | 99.29 |
| ^3A1 | 2 | 0.6930965 | 18.86011 | 152117.087 | 99.22 |
| ^3A1 | 3 | 0.7386464 | 20.09959 | 162114.153 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3054928 | 8.31288 | 67047.930 | 95.78 |
| ^1B1 | 2 | 0.6167268 | 16.78199 | 135355.884 | 95.68 |
| ^1B1 | 3 | 0.8140733 | 22.15206 | 178668.443 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2823402 | 7.68287 | 61966.516 | 99.00 |
| ^3B1 | 2 | 0.5898692 | 16.05116 | 129461.332 | 98.91 |
| ^3B1 | 3 | 0.7855914 | 21.37703 | 172417.389 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3054928 | 8.31288 | 67047.930 | 95.78 |
| ^1B2 | 2 | 0.6167268 | 16.78199 | 135355.884 | 95.68 |
| ^1B2 | 3 | 0.8140733 | 22.15206 | 178668.443 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2823402 | 7.68287 | 61966.516 | 99.00 |
| ^3B2 | 2 | 0.5898692 | 16.05116 | 129461.332 | 98.91 |
| ^3B2 | 3 | 0.7855914 | 21.37703 | 172417.389 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8418694 | 22.90843 | 184768.973 | 59.55 |
| ^1A2 | 2 | 0.8486516 | 23.09299 | 186257.505 | 96.94 |
| ^1A2 | 3 | 0.8633318 | 23.49245 | 189479.423 | 51.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7969987 | 21.68744 | 174920.988 | 18.27 |
| ^3A2 | 2 | 0.8131932 | 22.12811 | 178475.280 | 99.33 |
| ^3A2 | 3 | 0.8528503 | 23.20724 | 187179.005 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7703125775
2 ^1A1 -459.4832282154
3 ^1A1 -459.4608283776
1 ^3A1 -459.8725036195
2 ^3A1 -459.5683439383
3 ^3A1 -459.5227939574
1 ^1B1 -459.9559475430
2 ^1B1 -459.6447136032
3 ^1B1 -459.4473670592
1 ^3B1 -459.9791001700
2 ^3B1 -459.6715711546
3 ^3B1 -459.4758489580
1 ^1B2 -459.9559475430
2 ^1B2 -459.6447136032
3 ^1B2 -459.4473670592
1 ^3B2 -459.9791001700
2 ^3B2 -459.6715711546
3 ^3B2 -459.4758489580
1 ^1A2 -459.4195709990
2 ^1A2 -459.4127887472
3 ^1A2 -459.3981086098
1 ^3A2 -459.4644417223
2 ^3A2 -459.4482471750
3 ^3A2 -459.4085900861
Total SCF energy: -460.0897008200
Total RSTAR energy: -460.2614403926
Total CC3 energy: -460.2640454492
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4892257 | 13.31251 | 107372.619 | 95.73 |
| ^1A1 | 2 | 0.7498979 | 20.40576 | 164583.555 | 51.43 |
| ^1A1 | 3 | 0.7964224 | 21.67176 | 174794.521 | 94.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3885190 | 10.57214 | 85270.070 | 99.23 |
| ^3A1 | 2 | 0.6918053 | 18.82498 | 151833.708 | 99.15 |
| ^3A1 | 3 | 0.7365638 | 20.04292 | 161657.069 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3034743 | 8.25796 | 66604.909 | 95.20 |
| ^1B1 | 2 | 0.6146660 | 16.72591 | 134903.596 | 95.06 |
| ^1B1 | 3 | 0.8083388 | 21.99602 | 177409.860 | 83.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2809132 | 7.64404 | 61653.330 | 98.87 |
| ^3B1 | 2 | 0.5882750 | 16.00778 | 129111.442 | 98.72 |
| ^3B1 | 3 | 0.7740759 | 21.06368 | 169890.031 | 85.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3034743 | 8.25796 | 66604.909 | 95.20 |
| ^1B2 | 2 | 0.6146660 | 16.72591 | 134903.596 | 95.06 |
| ^1B2 | 3 | 0.8083388 | 21.99602 | 177409.860 | 83.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2809132 | 7.64404 | 61653.330 | 98.87 |
| ^3B2 | 2 | 0.5882750 | 16.00778 | 129111.442 | 98.72 |
| ^3B2 | 3 | 0.7740759 | 21.06368 | 169890.031 | 85.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7640858 | 20.79183 | 167697.446 | 1.79 |
| ^1A2 | 2 | 0.8463526 | 23.03042 | 185752.915 | 96.74 |
| ^1A2 | 3 | 0.8503486 | 23.13916 | 186629.953 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7105916 | 19.33618 | 155956.825 | 2.58 |
| ^3A2 | 2 | 0.8108232 | 22.06362 | 177955.120 | 99.28 |
| ^3A2 | 3 | 0.8492188 | 23.10842 | 186381.984 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7748197938
2 ^1A1 -459.5141475869
3 ^1A1 -459.4676230060
1 ^3A1 -459.8755264216
2 ^3A1 -459.5722401650
3 ^3A1 -459.5274816413
1 ^1B1 -459.9605711509
2 ^1B1 -459.6493794342
3 ^1B1 -459.4557066414
1 ^3B1 -459.9831322037
2 ^3B1 -459.6757704286
3 ^3B1 -459.4899695048
1 ^1B2 -459.9605711509
2 ^1B2 -459.6493794342
3 ^1B2 -459.4557066414
1 ^3B2 -459.9831322037
2 ^3B2 -459.6757704286
3 ^3B2 -459.4899695048
1 ^1A2 -459.4999596552
2 ^1A2 -459.4176928869
3 ^1A2 -459.4136968081
1 ^3A2 -459.5534538649
2 ^3A2 -459.4532222558
3 ^3A2 -459.4148266353
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 415.476 129.062
Date and time (Linux) : Thu Jan 16 08:20:06 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 56 seconds
Total wall time used in DALTON: 2 minutes 9 seconds
Date and time (Linux) : Thu Jan 16 08:20:06 2020
Host name : nazare094.cluster
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