loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

7986 lines
322 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:53 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.41449314 Isotope 1
1 : 0.00000000 0.00000000 2.88550686 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4144931411
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.687345 0.000000 1.000000 0.000000
IC 2.687345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 188058.84 MHz ( 6.272968 cm-1)
@ Nuclear repulsion energy : 0.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 1.64202744 4.17361717 13.92168836
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 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: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.481103 -0.577372 -0.171678 -0.073847
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:53 2019
Host name : nazare078.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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.93076522318 6.05D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.968439
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97774833259 1.56D-01 -4.70D-02 2 0 0 0
Virial theorem: -V/T = 1.999648
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98179157811 2.73D-02 -4.04D-03 2 0 0 0
Virial theorem: -V/T = 2.006331
@ MULPOP Li 0.23; H -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98203335986 4.43D-03 -2.42D-04 2 0 0 0
Virial theorem: -V/T = 2.006993
@ MULPOP Li 0.18; H -0.18;
-----------------------------------------------------------------------------
@ 5 -7.98204420005 1.30D-03 -1.08D-05 2 0 0 0
Virial theorem: -V/T = 2.006922
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 6 -7.98204545872 2.10D-04 -1.26D-06 2 0 0 0
Virial theorem: -V/T = 2.006900
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 7 -7.98204548306 1.33D-05 -2.43D-08 2 0 0 0
Virial theorem: -V/T = 2.006893
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 8 -7.98204548312 1.58D-06 -5.97D-11 2 0 0 0
Virial theorem: -V/T = 2.006893
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 9 -7.98204548312 2.53D-07 -1.09D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982045483117 2.53D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.46211327 -0.29193513 -0.00122170 0.10151587 0.14860045
0.26907063 0.36300503 0.53384273 0.73034240 0.91122811
1.98857537
2 B1 0.04135138 0.17511184 0.36194639 1.76373878
3 B2 0.04135138 0.17511184 0.36194639 1.76373878
4 A2 0.36300503
E(LUMO) : -0.00122170 au (symmetry 1)
- E(HOMO) : -0.29193513 au (symmetry 1)
------------------------------------------
gap : 0.29071343 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.018 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982045483117
@ Nuclear repulsion: 0.909090909091
@ Electronic energy: -8.891136392208
@ Final gradient norm: 0.000000252705
Date and time (Linux) : Wed Oct 9 17:21:53 2019
Host name : nazare078.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9999 -0.0241 0.1284 -0.0121 -0.4384 -0.2802 -0.0000
2 Li :s 0.0011 0.2785 0.0555 0.0658 -1.4000 -0.8687 -0.0000
3 Li :s -0.0043 0.1273 -0.7965 0.6215 1.6987 0.4372 0.0000
4 Li :pz -0.0116 0.2446 0.2161 -0.3654 0.6874 -0.9108 -0.0000
5 Li :pz 0.0024 0.0227 0.4863 1.1406 -0.2315 0.2840 0.0000
6 Li :dxx -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 -0.5000
7 Li :dyy -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 0.5000
8 Li :dzz -0.0038 0.0248 -0.0220 0.0400 -0.0809 0.2636 -0.0000
9 H :s 0.0043 0.6517 0.1204 -0.1672 0.0230 0.1719 0.0000
10 H :s 0.0076 -0.0350 0.0201 -0.5280 -0.2928 0.5203 0.0000
11 H :pz -0.0016 -0.0107 0.0005 0.0066 0.0029 0.0159 0.0000
Orbital 8 9 10 11
1 Li :s 0.5993 -0.7645 -0.0792 0.5279
2 Li :s 1.5275 -3.5128 0.0487 1.5728
3 Li :s 0.2022 -0.4029 -0.2807 0.0269
4 Li :pz 1.8712 0.2948 0.0954 1.1172
5 Li :pz 0.0889 0.0010 -0.2766 -0.0766
6 Li :dxx -0.4221 1.0156 -0.1120 -0.3343
7 Li :dyy -0.4221 1.0156 -0.1120 -0.3343
8 Li :dzz 0.8683 1.1994 0.1636 0.1878
9 H :s 0.1238 -0.1425 -2.4278 0.1351
10 H :s -3.0591 -0.3060 2.5663 -1.6053
11 H :pz 0.0174 0.0401 0.0308 1.1547
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0935 -1.2680 0.1607 -0.1625
2 Li :px 0.9369 0.8747 -0.0578 0.0365
3 Li :dxz -0.0544 0.1246 0.9903 -0.2754
4 H :px 0.0067 -0.0102 0.0034 1.0449
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0935 -1.2680 0.1607 -0.1625
2 Li :py 0.9369 0.8747 -0.0578 0.0365
3 Li :dyz -0.0544 0.1246 0.9903 -0.2754
4 H :py 0.0067 -0.0102 0.0034 1.0449
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :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) : Wed Oct 9 17:21:53 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4621
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0046289860336426
Iter. 1: Coupled cluster CC2 energy : -8.0046264545728736
Iter. 2: Coupled cluster CC2 energy : -8.0047867829200889
Iter. 3: Coupled cluster CC2 energy : -8.0048086081165515
Iter. 4: Coupled cluster CC2 energy : -8.0048045584399485
Iter. 5: Coupled cluster CC2 energy : -8.0048048689535296
Iter. 6: Coupled cluster CC2 energy : -8.0048048942387471
Iter. 7: Coupled cluster CC2 energy : -8.0048048971101995
CC2 energy converged to within 0.10D-07 is -8.004804897110
Final 2-norm of the CC vector function: 5.01461234D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total MP2 energy: -8.0046289860
Total CC2 energy: -8.0048048971
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1301885760 3.5426113617
2 0.2438968742 6.6367715518
3 0.2756096799 7.4997208909
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.874616321094075
@@ 1 2 -7.760908022899052
@@ 1 3 -7.729195217242385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6234 %
Double Excitation Contribution : 4.3766 %
||T1||/||T2|| : 4.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.944217 |
| 1 1 | 3 1 | 3 | | 0.214461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132917 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078625 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2320 %
Double Excitation Contribution : 2.7680 %
||T1||/||T2|| : 5.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.964649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055000 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118999 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.045896 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.048358 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.053697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3102 %
Double Excitation Contribution : 4.6898 %
||T1||/||T2|| : 4.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.233053 |
| 1 1 | 3 1 | 3 | | 0.934414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121564 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.126365 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082841 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.068427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043312
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1083606225 2.9486425311
2 0.2075226717 5.6469791532
3 0.2756692035 7.5013406112
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896444274645633
@@ 1 2 -7.797282225362707
@@ 1 3 -7.729135693614497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4882 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5118 %
||T1||/||T2|| : 13.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.897414 |
| 1 1 | 2 1 | 2 | | -0.345475 |
| 1 1 | 4 1 | 4 | | 0.202902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043081 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037520 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3597 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6403 %
||T1||/||T2|| : 12.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.327867 |
| 1 1 | 2 1 | 2 | | 0.874415 |
| 1 1 | 3 1 | 3 | | 0.281194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061207 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022064 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019251 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9419 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0581 %
||T1||/||T2|| : 9.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.253537 |
| 1 1 | 3 1 | 3 | | 0.933548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040450 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042286 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.059661 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042531 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020573
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673044052 4.5525844505
2 0.2725090435 7.4153482826
3 0.4393772195 11.9560623318
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837500491888614
@@ 2 2 -7.732295853639393
@@ 2 3 -7.565427677652996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9341 %
Double Excitation Contribution : 5.0659 %
||T1||/||T2|| : 4.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.915984 |
| 2 1 | 2 1 | 2 | | -0.327117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4613 %
Double Excitation Contribution : 4.5387 %
||T1||/||T2|| : 4.5861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.332146 |
| 2 1 | 2 1 | 2 | | 0.916934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2532 %
Double Excitation Contribution : 3.7468 %
||T1||/||T2|| : 5.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.978304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527739635 4.1571910178
2 0.2653273497 7.2199244544
3 0.3957791862 10.7696994987
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852030933619178
@@ 2 2 -7.739477547398852
@@ 2 3 -7.609025710883926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3368 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6632 %
||T1||/||T2|| : 12.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.889713 |
| 2 1 | 2 1 | 2 | | -0.411465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9050 %
||T1||/||T2|| : 10.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.432377 |
| 2 1 | 2 1 | 2 | | 0.879796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3082 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6918 %
||T1||/||T2|| : 11.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.224699 |
| 2 1 | 3 1 | 3 | | -0.966391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016635
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1673044052 4.5525844505
2 0.2725090435 7.4153482826
3 0.4393772195 11.9560623318
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837500491888613
@@ 3 2 -7.732295853639394
@@ 3 3 -7.565427677652998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9341 %
Double Excitation Contribution : 5.0659 %
||T1||/||T2|| : 4.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.915984 |
| 3 1 | 2 1 | 2 | | -0.327117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4613 %
Double Excitation Contribution : 4.5387 %
||T1||/||T2|| : 4.5861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.332146 |
| 3 1 | 2 1 | 2 | | 0.916934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2532 %
Double Excitation Contribution : 3.7468 %
||T1||/||T2|| : 5.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.978304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038713
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1527739635 4.1571910178
2 0.2653273497 7.2199244544
3 0.3957791862 10.7696994987
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852030933619179
@@ 3 2 -7.739477547398853
@@ 3 3 -7.609025710883928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3368 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6632 %
||T1||/||T2|| : 12.2384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.889713 |
| 3 1 | 2 1 | 2 | | -0.411465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9050 %
||T1||/||T2|| : 10.4643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.432377 |
| 3 1 | 2 1 | 2 | | 0.879796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3082 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6918 %
||T1||/||T2|| : 11.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.224699 |
| 3 1 | 3 1 | 3 | | -0.966391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016635
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266456142 11.6096177297
2 0.6674093540 18.1611323578
3 0.8003335035 21.7781824607
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578159282901435
@@ 4 2 -7.337395543082229
@@ 4 3 -7.204471393579800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6791 %
Double Excitation Contribution : 5.3209 %
||T1||/||T2|| : 4.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.973032 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060711 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050790 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.101974 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.112804 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.107686 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.068635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.973032
Printed all double excitations greater than 0.046134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3110 %
Double Excitation Contribution : 99.6890 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.055766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.055766
Printed all double excitations greater than 0.199689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707121 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4267416185 11.6122301399
2 0.6665730304 18.1383748346
3 0.8003341227 21.7781993082
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578063278590305
@@ 4 2 -7.338231866696701
@@ 4 3 -7.204470774444166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2657 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7343 %
||T1||/||T2|| : 11.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996322 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.041331 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.050848 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.041359 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0006 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9994 %
||T1||/||T2|| : 0.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.002482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000496
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0048048971101995
Iter. 1: Coupled cluster CCSD energy : -8.0104354524792569
Iter. 2: Coupled cluster CCSD energy : -8.0128614801669631
Iter. 3: Coupled cluster CCSD energy : -8.0130615447937359
Iter. 4: Coupled cluster CCSD energy : -8.0131723681761589
Iter. 5: Coupled cluster CCSD energy : -8.0131604769596159
Iter. 6: Coupled cluster CCSD energy : -8.0131617540182152
Iter. 7: Coupled cluster CCSD energy : -8.0131652500330759
Iter. 8: Coupled cluster CCSD energy : -8.0131659729612981
Iter. 9: Coupled cluster CCSD energy : -8.0131658894636324
Iter. 10: Coupled cluster CCSD energy : -8.0131658614344996
Iter. 11: Coupled cluster CCSD energy : -8.0131658665238774
CCSD energy converged to within 0.10D-07 is -8.013165866524
Final 2-norm of the CC vector function: 5.40235761D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0048048971
Total CCSD energy: -8.0131658665
+--------------------------------------------+
! 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: 75
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 0.1203228787 3.2741520817
2 0.2342413276 6.3740307629
3 0.2681096801 7.2956355166
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892842987816721
@@ 1 2 -7.778924538933508
@@ 1 3 -7.745056186387434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7204 %
Double Excitation Contribution : 10.2796 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910751 |
| 1 1 | 3 1 | 3 | | 0.213550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3488 %
Double Excitation Contribution : 7.6512 %
||T1||/||T2|| : 3.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.933564 |
| 1 1 | 3 1 | 3 | | 0.192523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4109 %
Double Excitation Contribution : 9.5891 %
||T1||/||T2|| : 3.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241982 |
| 1 1 | 3 1 | 3 | | 0.903369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190169
Printed all double excitations greater than 0.061933
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1054563779 2.8696140178
2 0.2048067298 5.5730746136
3 0.2676408033 7.2828767280
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907709488574056
@@ 1 2 -7.808359136717233
@@ 1 3 -7.745525063255020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906564 |
| 1 1 | 2 1 | 2 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
||T1||/||T2|| : 7.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.264173 |
| 1 1 | 2 1 | 2 | | 0.891408 |
| 1 1 | 3 1 | 3 | | 0.278694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.257746 |
| 1 1 | 2 1 | 2 | | -0.197443 |
| 1 1 | 3 1 | 3 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031935
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1573559386 4.2818729026
2 0.2629104890 7.1541583302
3 0.4278144949 11.6414245904
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855809927938068
@@ 2 2 -7.750255377480752
@@ 2 3 -7.585351371659113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879122 |
| 2 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.354292 |
| 2 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1459077595 3.9703521039
2 0.2574218401 7.0048045952
3 0.3887465320 10.5783312415
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867258106988708
@@ 2 2 -7.755744026415574
@@ 2 3 -7.624419334563577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.883542 |
| 2 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.431276 |
| 2 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1573559386 4.2818729026
2 0.2629104890 7.1541583302
3 0.4278144949 11.6414245904
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855809927938068
@@ 3 2 -7.750255377480752
@@ 3 3 -7.585351371659113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879122 |
| 3 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.354292 |
| 3 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1459077595 3.9703521039
2 0.2574218401 7.0048045952
3 0.3887465320 10.5783312415
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867258106988709
@@ 3 2 -7.755744026415574
@@ 3 3 -7.624419334563576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.883542 |
| 3 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.431276 |
| 3 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4148550266 11.2887795209
2 0.5712700855 15.5450497837
3 0.6639196086 18.0661715551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.598310839900619
@@ 4 2 -7.441895781041893
@@ 4 3 -7.349246257887407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6513 %
Double Excitation Contribution : 11.3487 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.941548
Printed all double excitations greater than 0.067376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4185 %
Double Excitation Contribution : 99.5815 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.064690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.012938
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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 0.4153247448 11.3015612027
2 0.5589023446 15.2085064335
3 0.6688097881 18.1992401079
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.597841121722566
@@ 4 2 -7.454263521970541
@@ 4 3 -7.344356078406183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
||T1||/||T2|| : 6.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.649066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1230 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.035076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007015
Printed all double excitations greater than 0.199877
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0131658665238774
Iter. 1: Coupled cluster CC3 energy : -8.0131658741598137
CC3 energy converged to within 0.10D-07 is -8.013165874160
Final 2-norm of the CC vector function: 1.78818614D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0131658665
Total CC3 energy: -8.0131658742
+--------------------------------------------+
! 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: 75
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= 0.268110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1203228971 3.2741525832
2 0.2342413319 6.3740308808
3 0.2681096894 7.2956357680
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892842977022855
@@ 1 2 -7.778924542235850
@@ 1 3 -7.745056184786480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7203 %
Double Excitation Contribution : 10.2797 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910751 |
| 1 1 | 3 1 | 3 | | 0.213550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3488 %
Double Excitation Contribution : 7.6512 %
||T1||/||T2|| : 3.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.933564 |
| 1 1 | 3 1 | 3 | | 0.192523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4109 %
Double Excitation Contribution : 9.5891 %
||T1||/||T2|| : 3.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241982 |
| 1 1 | 3 1 | 3 | | 0.903369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190169
Printed all double excitations greater than 0.061933
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= 0.268110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120323 3.274153
2 0.234241 6.374031
3 0.268110 7.295636
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.745056184786480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7203 %
Double Excitation Contribution : 10.2797 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910751 |
| 1 1 | 3 1 | 3 | | 0.213550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3488 %
Double Excitation Contribution : 7.6512 %
||T1||/||T2|| : 3.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.933564 |
| 1 1 | 3 1 | 3 | | 0.192523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4109 %
Double Excitation Contribution : 9.5891 %
||T1||/||T2|| : 3.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.241982 |
| 1 1 | 3 1 | 3 | | 0.903369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190169
Printed all double excitations greater than 0.061933
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= 0.234241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120323 3.274153
2 0.234241 6.374031
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.778924542235850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7203 %
Double Excitation Contribution : 10.2797 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910751 |
| 1 1 | 3 1 | 3 | | 0.213550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3488 %
Double Excitation Contribution : 7.6512 %
||T1||/||T2|| : 3.4742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.933564 |
| 1 1 | 3 1 | 3 | | 0.192523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.192197
Printed all double excitations greater than 0.055321
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120323 3.274153
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.892842977022855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7203 %
Double Excitation Contribution : 10.2797 %
||T1||/||T2|| : 2.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910751 |
| 1 1 | 3 1 | 3 | | 0.213550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189442
Printed all double excitations greater than 0.064124
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.267641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1054563826 2.8696141456
2 0.2048067461 5.5730750580
3 0.2676408160 7.2828770745
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907709491514627
@@ 1 2 -7.808359128021283
@@ 1 3 -7.745525058156326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906564 |
| 1 1 | 2 1 | 2 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
||T1||/||T2|| : 7.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.264173 |
| 1 1 | 2 1 | 2 | | 0.891408 |
| 1 1 | 3 1 | 3 | | 0.278694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.257746 |
| 1 1 | 2 1 | 2 | | -0.197443 |
| 1 1 | 3 1 | 3 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031935
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= 0.267641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105456 2.869614
2 0.204807 5.573075
3 0.267641 7.282877
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 -7.745525058156326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906564 |
| 1 1 | 2 1 | 2 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
||T1||/||T2|| : 7.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.264173 |
| 1 1 | 2 1 | 2 | | 0.891408 |
| 1 1 | 3 1 | 3 | | 0.278694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
||T1||/||T2|| : 6.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.257746 |
| 1 1 | 2 1 | 2 | | -0.197443 |
| 1 1 | 3 1 | 3 | | 0.927948 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031935
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= 0.204807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105456 2.869614
2 0.204807 5.573075
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.808359128021283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906564 |
| 1 1 | 2 1 | 2 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
||T1||/||T2|| : 7.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.264173 |
| 1 1 | 2 1 | 2 | | 0.891408 |
| 1 1 | 3 1 | 3 | | 0.278694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025101
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105456 2.869614
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.907709491514627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6682 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
||T1||/||T2|| : 8.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906564 |
| 1 1 | 2 1 | 2 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023081
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.427814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573559483 4.2818731675
2 0.2629104989 7.1541585983
3 0.4278145048 11.6414248616
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855809925839439
@@ 2 2 -7.750255375263549
@@ 2 3 -7.585351369328640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879122 |
| 2 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.354292 |
| 2 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
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= 0.427815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
2 0.262910 7.154159
3 0.427815 11.641425
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.585351369328639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879122 |
| 2 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.354292 |
| 2 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
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= 0.262910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
2 0.262910 7.154159
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.750255375263549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879122 |
| 2 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.354292 |
| 2 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.855809925839439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879122 |
| 2 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.388747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459077712 3.9703524208
2 0.2574218521 7.0048049213
3 0.3887465450 10.5783315960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867258102981454
@@ 2 2 -7.755744022066630
@@ 2 3 -7.624419329170851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.883542 |
| 2 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.431276 |
| 2 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
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= 0.388747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
2 0.257422 7.004805
3 0.388747 10.578332
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.624419329170851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.883542 |
| 2 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.431276 |
| 2 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
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= 0.257422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
2 0.257422 7.004805
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.755744022066630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.883542 |
| 2 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.431276 |
| 2 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.867258102981454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.883542 |
| 2 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.427814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573559483 4.2818731675
2 0.2629104989 7.1541585983
3 0.4278145048 11.6414248616
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855809925839439
@@ 3 2 -7.750255375263549
@@ 3 3 -7.585351369328640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879122 |
| 3 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.354292 |
| 3 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
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= 0.427815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
2 0.262910 7.154159
3 0.427815 11.641425
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.585351369328640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879122 |
| 3 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.354292 |
| 3 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8754 %
Double Excitation Contribution : 10.1246 %
||T1||/||T2|| : 2.9794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.942791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189605
Printed all double excitations greater than 0.063638
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= 0.262910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
2 0.262910 7.154159
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.750255375263549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879122 |
| 3 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8275 %
Double Excitation Contribution : 10.1725 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.354292 |
| 3 1 | 2 1 | 2 | | 0.876710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157356 4.281873
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.855809925839439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2175 %
Double Excitation Contribution : 10.7825 %
||T1||/||T2|| : 2.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879122 |
| 3 1 | 2 1 | 2 | | -0.339282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065674
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.388747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459077712 3.9703524208
2 0.2574218521 7.0048049213
3 0.3887465450 10.5783315960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867258102981454
@@ 3 2 -7.755744022066630
@@ 3 3 -7.624419329170851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.883542 |
| 3 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.431276 |
| 3 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
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= 0.388747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
2 0.257422 7.004805
3 0.388747 10.578332
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.624419329170851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.883542 |
| 3 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.431276 |
| 3 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8733 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
||T1||/||T2|| : 6.7839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.966553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029166
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= 0.257422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
2 0.257422 7.004805
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.755744022066630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.883542 |
| 3 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
||T1||/||T2|| : 6.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.431276 |
| 3 1 | 2 1 | 2 | | 0.874593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145908 3.970352
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.867258102981454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9045 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
||T1||/||T2|| : 6.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.883542 |
| 3 1 | 2 1 | 2 | | -0.412155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028951
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.663920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4148550362 11.2887797816
2 0.5712700933 15.5450499976
3 0.6639196163 18.0661717629
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.598310837954423
@@ 4 2 -7.441895780816557
@@ 4 3 -7.349246257887416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6513 %
Double Excitation Contribution : 11.3487 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.941548
Printed all double excitations greater than 0.067376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4185 %
Double Excitation Contribution : 99.5815 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.064690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.064690
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.663920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414855 11.288780
2 0.571270 15.545050
3 0.663920 18.066172
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.349246257887416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6513 %
Double Excitation Contribution : 11.3487 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.941548
Printed all double excitations greater than 0.067376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4185 %
Double Excitation Contribution : 99.5815 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.064690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.064690
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.632112 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.571270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414855 11.288780
2 0.571270 15.545050
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.441895780816557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6513 %
Double Excitation Contribution : 11.3487 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.941548
Printed all double excitations greater than 0.067376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4185 %
Double Excitation Contribution : 99.5815 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.064690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.064690
Printed all double excitations greater than 0.199581
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414855 11.288780
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.598310837954423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6513 %
Double Excitation Contribution : 11.3487 %
||T1||/||T2|| : 2.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.941548
Printed all double excitations greater than 0.067376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.668810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153247579 11.3015615578
2 0.5589023522 15.2085066413
3 0.6688097958 18.1992403161
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.597841116308226
@@ 4 2 -7.454263521970551
@@ 4 3 -7.344356078390588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
||T1||/||T2|| : 6.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.649066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1230 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.035076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007015
Printed all double excitations greater than 0.199877
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= 0.668810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415325 11.301562
2 0.558902 15.208507
3 0.668810 18.199240
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.344356078390589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
||T1||/||T2|| : 6.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.649066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1230 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.035076 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007015
Printed all double excitations greater than 0.199877
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= 0.558902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415325 11.301562
2 0.558902 15.208507
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.454263521970551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
||T1||/||T2|| : 6.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.649066 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415325 11.301562
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.597841116308226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4556 %
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
||T1||/||T2|| : 6.1889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031902
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9820454831
Total MP2 energy: -8.0046289860
Total CC2 energy: -8.0048048971
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1301886 | 3.54261 | 28573.089 | 95.62 |
| ^1A1 | 2 | 0.2438969 | 6.63677 | 53529.176 | 97.23 |
| ^1A1 | 3 | 0.2756097 | 7.49972 | 60489.332 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1083606 | 2.94864 | 23782.407 | 99.49 |
| ^3A1 | 2 | 0.2075227 | 5.64698 | 45545.961 | 99.36 |
| ^3A1 | 3 | 0.2756692 | 7.50134 | 60502.396 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 |
| ^1B1 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 |
| ^1B1 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 |
| ^3B1 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 |
| ^3B1 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 |
| ^1B2 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 |
| ^1B2 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 |
| ^3B2 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 |
| ^3B2 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4266456 | 11.60962 | 93637.888 | 94.68 |
| ^1A2 | 2 | 0.6674094 | 18.16113 | 146479.421 | 0.31 |
| ^1A2 | 3 | 0.8003335 | 21.77818 | 175652.899 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4267416 | 11.61223 | 93658.959 | 99.27 |
| ^3A2 | 2 | 0.6665730 | 18.13837 | 146295.869 | 0.00 |
| ^3A2 | 3 | 0.8003341 | 21.77820 | 175653.035 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8746163211
2 ^1A1 -7.7609080229
3 ^1A1 -7.7291952172
1 ^3A1 -7.8964442746
2 ^3A1 -7.7972822254
3 ^3A1 -7.7291356936
1 ^1B1 -7.8375004919
2 ^1B1 -7.7322958536
3 ^1B1 -7.5654276777
1 ^3B1 -7.8520309336
2 ^3B1 -7.7394775474
3 ^3B1 -7.6090257109
1 ^1B2 -7.8375004919
2 ^1B2 -7.7322958536
3 ^1B2 -7.5654276777
1 ^3B2 -7.8520309336
2 ^3B2 -7.7394775474
3 ^3B2 -7.6090257109
1 ^1A2 -7.5781592829
2 ^1A2 -7.3373955431
3 ^1A2 -7.2044713936
1 ^3A2 -7.5780632786
2 ^3A2 -7.3382318667
3 ^3A2 -7.2044707744
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0048048971
Total CCSD energy: -8.0131658665
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.819 | 89.72 |
| ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.029 | 92.35 |
| ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.273 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1054564 | 2.86961 | 23144.999 | 98.67 |
| ^3A1 | 2 | 0.2048067 | 5.57307 | 44949.881 | 98.42 |
| ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.366 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 |
| ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 |
| ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 |
| ^3B1 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 |
| ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 |
| ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 |
| ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 |
| ^3B2 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 |
| ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.153 | 88.65 |
| ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.290 | 0.42 |
| ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.510 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4153247 | 11.30156 | 91153.244 | 97.46 |
| ^3A2 | 2 | 0.5589023 | 15.20851 | 122664.885 | 0.00 |
| ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.780 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8928429878
2 ^1A1 -7.7789245389
3 ^1A1 -7.7450561864
1 ^3A1 -7.9077094886
2 ^3A1 -7.8083591367
3 ^3A1 -7.7455250633
1 ^1B1 -7.8558099279
2 ^1B1 -7.7502553775
3 ^1B1 -7.5853513717
1 ^3B1 -7.8672581070
2 ^3B1 -7.7557440264
3 ^3B1 -7.6244193346
1 ^1B2 -7.8558099279
2 ^1B2 -7.7502553775
3 ^1B2 -7.5853513717
1 ^3B2 -7.8672581070
2 ^3B2 -7.7557440264
3 ^3B2 -7.6244193346
1 ^1A2 -7.5983108399
2 ^1A2 -7.4418957810
3 ^1A2 -7.3492462579
1 ^3A2 -7.5978411217
2 ^3A2 -7.4542635220
3 ^3A2 -7.3443560784
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0131658665
Total CC3 energy: -8.0131658742
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.823 | 89.72 |
| ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.030 | 92.35 |
| ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.275 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1054564 | 2.86961 | 23145.000 | 98.67 |
| ^3A1 | 2 | 0.2048067 | 5.57308 | 44949.885 | 98.42 |
| ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.369 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 |
| ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 |
| ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 |
| ^3B1 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 |
| ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 |
| ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 |
| ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 |
| ^3B2 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 |
| ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.155 | 88.65 |
| ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.292 | 0.42 |
| ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.512 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4153248 | 11.30156 | 91153.247 | 97.46 |
| ^3A2 | 2 | 0.5589024 | 15.20851 | 122664.887 | 0.00 |
| ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.782 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8928429770
2 ^1A1 -7.7789245422
3 ^1A1 -7.7450561848
1 ^3A1 -7.9077094915
2 ^3A1 -7.8083591280
3 ^3A1 -7.7455250582
1 ^1B1 -7.8558099258
2 ^1B1 -7.7502553753
3 ^1B1 -7.5853513693
1 ^3B1 -7.8672581030
2 ^3B1 -7.7557440221
3 ^3B1 -7.6244193292
1 ^1B2 -7.8558099258
2 ^1B2 -7.7502553753
3 ^1B2 -7.5853513693
1 ^3B2 -7.8672581030
2 ^3B2 -7.7557440221
3 ^3B2 -7.6244193292
1 ^1A2 -7.5983108380
2 ^1A2 -7.4418957808
3 ^1A2 -7.3492462579
1 ^3A2 -7.5978411163
2 ^3A2 -7.4542635220
3 ^3A2 -7.3443560784
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.765 15.923
Date and time (Linux) : Wed Oct 9 17:22:09 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 15.97 seconds
Date and time (Linux) : Wed Oct 9 17:22:09 2019
Host name : nazare078.cluster
Reference in New Issue View Git Blame Copy Permalink