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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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 -0.27632876 Isotope 1
1 : 0.00000000 0.00000000 1.92367124 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 -0.2763287607
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.194376 0.000000 1.000000 0.000000
IC 1.194376 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 423132.39 MHz ( 14.114177 cm-1)
@ Nuclear repulsion energy : 1.363636363636 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 1.09468496 2.78241145 9.28112557
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: 0.03 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
-2.503074 -0.571649 -0.163485 -0.065792
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 17:20:07 2019
Host name : nazare070.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
-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 -7.91373990808 4.71D-01 -7.91D+00 2 0 0 0
Virial theorem: -V/T = 1.939002
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.93778811865 1.28D-01 -2.40D-02 2 0 0 0
Virial theorem: -V/T = 1.961656
@ MULPOP Li 0.07; H -0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.94022515803 2.50D-02 -2.44D-03 2 0 0 0
Virial theorem: -V/T = 1.966950
@ MULPOP Li -0.09; H 0.09;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.94045311962 5.46D-03 -2.28D-04 2 0 0 0
Virial theorem: -V/T = 1.967547
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 5 -7.94046980521 1.30D-03 -1.67D-05 2 0 0 0
Virial theorem: -V/T = 1.967633
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 6 -7.94047086722 1.26D-04 -1.06D-06 2 0 0 0
Virial theorem: -V/T = 1.967671
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 7 -7.94047087435 1.48D-05 -7.13D-09 2 0 0 0
Virial theorem: -V/T = 1.967676
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 8 -7.94047087442 1.64D-06 -7.34D-11 2 0 0 0
Virial theorem: -V/T = 1.967676
@ MULPOP Li -0.11; H 0.11;
-----------------------------------------------------------------------------
@ 9 -7.94047087442 2.90D-07 -8.85D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.940470874423 2.90D-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 -2.43102189 -0.32009570 0.00736134 0.09588609 0.15009640
0.32521524 0.37535724 0.69361152 0.93670654 1.16786182
2.15347016
2 B1 0.04568223 0.18473998 0.36878343 1.81636061
3 B2 0.04568223 0.18473998 0.36878343 1.81636061
4 A2 0.37535724
E(LUMO) : 0.00736134 au (symmetry 1)
- E(HOMO) : -0.32009570 au (symmetry 1)
------------------------------------------
gap : 0.32745704 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.940470874423
@ Nuclear repulsion: 1.363636363636
@ Electronic energy: -9.304107238060
@ Final gradient norm: 0.000000289709
Date and time (Linux) : Wed Oct 9 17:20:07 2019
Host name : nazare070.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 0.9906 -0.0303 -0.0712 0.0255 0.1627 -0.1237 -0.0000
2 Li :s -0.0151 0.4435 0.0170 0.0646 0.7501 -0.3540 -0.0000
3 Li :s -0.0011 0.0515 0.8727 -0.7802 -1.4773 0.3654 -0.0000
4 Li :pz -0.0191 0.3973 -0.1176 0.3955 -1.0159 -0.3629 0.0000
5 Li :pz 0.0041 -0.0379 -0.5118 -1.0591 0.4104 0.2051 -0.0000
6 Li :dxx 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 -0.5000
7 Li :dyy 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 0.5000
8 Li :dzz -0.0039 0.0364 0.0268 0.0258 0.1002 0.4609 0.0000
9 H :s 0.0196 0.7630 -0.1308 0.1615 0.0225 0.1708 0.0000
10 H :s 0.0117 -0.3207 -0.1369 0.2768 0.5504 -0.0619 -0.0000
11 H :pz -0.0010 -0.0255 0.0124 -0.0094 -0.0498 -0.0101 -0.0000
Orbital 8 9 10 11
1 Li :s -0.5592 0.0523 -2.7446 2.8668
2 Li :s -2.7533 -0.8234 -6.8023 6.7249
3 Li :s -0.5360 -0.0964 0.6934 -0.4873
4 Li :pz 0.4811 0.3171 -3.7258 3.1500
5 Li :pz -0.1853 0.2657 0.4049 -0.3781
6 Li :dxx 0.8114 0.5058 1.0082 -1.0093
7 Li :dyy 0.8114 0.5058 1.0082 -1.0093
8 Li :dzz 1.0867 0.4953 -0.4585 -0.0693
9 H :s -0.8455 2.2540 0.8522 -0.1164
10 H :s 0.4667 -3.3317 5.1208 -4.9263
11 H :pz -0.0073 -0.1539 0.2738 1.1806
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0559 -1.2733 0.1365 -0.3331
2 Li :px 0.9620 0.8491 -0.0414 0.1277
3 Li :dxz -0.0513 0.1017 0.9999 -0.3453
4 H :px 0.0110 -0.0060 -0.0187 1.0964
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0559 -1.2733 0.1365 -0.3331
2 Li :py 0.9620 0.8491 -0.0414 0.1277
3 Li :dyz -0.0513 0.1017 0.9999 -0.3453
4 H :py 0.0110 -0.0060 -0.0187 1.0964
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 17:20:07 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.9676523245268260
Iter. 1: Coupled cluster CC2 energy : -7.9676510011106165
Iter. 2: Coupled cluster CC2 energy : -7.9677436927881073
Iter. 3: Coupled cluster CC2 energy : -7.9677499560789560
Iter. 4: Coupled cluster CC2 energy : -7.9677473568178057
Iter. 5: Coupled cluster CC2 energy : -7.9677477140332735
Iter. 6: Coupled cluster CC2 energy : -7.9677477461602475
Iter. 7: Coupled cluster CC2 energy : -7.9677477318848133
Iter. 8: Coupled cluster CC2 energy : -7.9677477313283314
CC2 energy converged to within 0.10D-07 is -7.967747731328
Final 2-norm of the CC vector function: 2.67776377D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total MP2 energy: -7.9676523245
Total CC2 energy: -7.9677477313
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1508471801 4.1047605737
2 0.2563577105 6.9758481564
3 0.2889912044 7.8638506970
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816900551265926
@@ 1 2 -7.711390020799330
@@ 1 3 -7.678756526898320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5036 %
Double Excitation Contribution : 3.4964 %
||T1||/||T2|| : 5.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.925218 |
| 1 1 | 3 2 | 12 | | 0.294992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.082673 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.110524 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.077622 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.042729 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.056996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution : 2.8800 %
||T1||/||T2|| : 5.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.968410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050010 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.116485 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.054028 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.051098 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.056293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1482 %
Double Excitation Contribution : 3.8518 %
||T1||/||T2|| : 4.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.308434 |
| 1 1 | 3 2 | 12 | | 0.919829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.042359 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.089969 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.105298 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.079806 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.041557 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.063145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039252
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319533011 3.5906319740
2 0.2259866474 6.1494094894
3 0.2889520334 7.8627847981
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.835794430230113
@@ 1 2 -7.741761083904671
@@ 1 3 -7.678795697965023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5058 %
Double Excitation Contribution (+/-): 0.0027 % / 0.4915 %
||T1||/||T2|| : 14.1896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.884359 |
| 1 1 | 2 2 | 11 | | -0.341160 |
| 1 1 | 3 2 | 12 | | 0.257721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037091 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.035788 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.021108 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.029381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.0016 % / 0.6216 %
||T1||/||T2|| : 12.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.302837 |
| 1 1 | 2 2 | 11 | | 0.907279 |
| 1 1 | 3 2 | 12 | | 0.225282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053118 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017114 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.026040 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.028267 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.031439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.0026 % / 0.9116 %
||T1||/||T2|| : 10.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.323246 |
| 1 1 | 3 2 | 12 | | 0.929975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036363 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.035767 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.050299 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.039587 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.023609 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.030253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897392062 5.1630664395
2 0.2944828084 8.0132848415
3 0.4607632134 12.5380048298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.778008525132041
@@ 2 2 -7.673264922969310
@@ 2 3 -7.506984517923350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7295 %
Double Excitation Contribution : 4.2705 %
||T1||/||T2|| : 4.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.900795 |
| 2 1 | 2 2 | 6 | | -0.379027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.089740 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.115169 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083067 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.051871 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.061556 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2990 %
Double Excitation Contribution : 3.7010 %
||T1||/||T2|| : 5.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.378259 |
| 2 1 | 2 2 | 6 | | 0.904935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.039278 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070052 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.073999 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.083957 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.087442 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.062685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0484 %
Double Excitation Contribution : 2.9516 %
||T1||/||T2|| : 5.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.983881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.038930 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.038192 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.054276 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084058 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.069463 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.057627 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.068615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671537785 4.5484856882
2 0.2794578891 7.6044359906
3 0.4153617608 11.3025684580
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.800593952854320
@@ 2 2 -7.688289842236284
@@ 2 3 -7.552385970574453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4754 %
Double Excitation Contribution (+/-): 0.0018 % / 0.5228 %
||T1||/||T2|| : 13.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.826915 |
| 2 1 | 2 2 | 6 | | -0.521768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026645 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040929 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027902 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021132 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.0017 % / 0.8208 %
||T1||/||T2|| : 10.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.544544 |
| 2 1 | 2 2 | 6 | | 0.813621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028149 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041117 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026228 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.020226 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021772 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028175 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039175 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026374 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.0021 % / 0.5815 %
||T1||/||T2|| : 13.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.251173 |
| 2 1 | 3 2 | 7 | | 0.961567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019453 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018121 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032275 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038242 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030646 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.016660 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.024724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015278
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897392062 5.1630664395
2 0.2944828084 8.0132848415
3 0.4607632134 12.5380048298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.778008525132039
@@ 3 2 -7.673264922969307
@@ 3 3 -7.506984517923348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7295 %
Double Excitation Contribution : 4.2705 %
||T1||/||T2|| : 4.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.900795 |
| 3 1 | 2 2 | 6 | | -0.379027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.089740 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.115169 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.083067 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.051871 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.061556 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2990 %
Double Excitation Contribution : 3.7010 %
||T1||/||T2|| : 5.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.378259 |
| 3 1 | 2 2 | 6 | | 0.904935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.039278 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.070052 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.073999 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.083957 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.087442 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.062685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0484 %
Double Excitation Contribution : 2.9516 %
||T1||/||T2|| : 5.7341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.983881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.038930 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.038192 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.054276 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084058 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.069463 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.057627 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.068615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.197026
Printed all double excitations greater than 0.034360
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1671537785 4.5484856882
2 0.2794578891 7.6044359906
3 0.4153617608 11.3025684580
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.800593952854319
@@ 3 2 -7.688289842236283
@@ 3 3 -7.552385970574454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4754 %
Double Excitation Contribution (+/-): 0.0018 % / 0.5228 %
||T1||/||T2|| : 13.7704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.826915 |
| 3 1 | 2 2 | 6 | | -0.521768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.026645 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040929 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027902 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.021132 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1775 %
Double Excitation Contribution (+/-): 0.0017 % / 0.8208 %
||T1||/||T2|| : 10.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.544544 |
| 3 1 | 2 2 | 6 | | 0.813621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028149 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041117 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.026228 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.020226 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021772 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.028175 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.039175 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.026374 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.022885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.0021 % / 0.5815 %
||T1||/||T2|| : 13.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.251173 |
| 3 1 | 3 2 | 7 | | 0.961567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.019453 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018121 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.032275 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038242 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030646 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.016660 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.024724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015278
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467593764 12.1569410399
2 0.7321440550 19.9226531778
3 0.8706136063 23.6906013382
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.520988354953131
@@ 4 2 -7.235603676321459
@@ 4 3 -7.097134125075675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5924 %
Double Excitation Contribution : 4.4076 %
||T1||/||T2|| : 4.6570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.977712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.046529 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043273 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043273 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.055960 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.080401 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.095836 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095276 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.047067 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.062677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1879 %
Double Excitation Contribution : 99.8121 %
||T1||/||T2|| : 0.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.043352 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008670
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6906 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 2 2 | 6 5 | 38 | -0.707105 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 |
+=============================================================================+
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: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4442585770 12.0888908283
2 0.7315558604 19.9066475891
3 0.8706145436 23.6906268440
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.523489154290603
@@ 4 2 -7.236191870900702
@@ 4 3 -7.097133187754907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.0018 % / 0.5814 %
||T1||/||T2|| : 13.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.031553 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.043134 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.035419 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.021060 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.030900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9066 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 2 2 | 5 5 | (-) 37 | 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 : 23.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0009 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9991 %
||T1||/||T2|| : 0.0030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.003018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000604
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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9677477313283314
Iter. 1: Coupled cluster CCSD energy : -7.9741064444287009
Iter. 2: Coupled cluster CCSD energy : -7.9766993023683446
Iter. 3: Coupled cluster CCSD energy : -7.9767929016986043
Iter. 4: Coupled cluster CCSD energy : -7.9768391623280381
Iter. 5: Coupled cluster CCSD energy : -7.9768357077964254
Iter. 6: Coupled cluster CCSD energy : -7.9768350082808137
Iter. 7: Coupled cluster CCSD energy : -7.9768368548211761
Iter. 8: Coupled cluster CCSD energy : -7.9768372113160018
Iter. 9: Coupled cluster CCSD energy : -7.9768371445306245
Iter. 10: Coupled cluster CCSD energy : -7.9768371093555430
Iter. 11: Coupled cluster CCSD energy : -7.9768371076384605
CCSD energy converged to within 0.10D-07 is -7.976837107638
Final 2-norm of the CC vector function: 3.15313908D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9677477313
Total CCSD energy: -7.9768371076
+--------------------------------------------+
! 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: 264
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 0.1422565723 3.8709982458
2 0.2470680792 6.7230644304
3 0.2827519758 7.6940726500
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834580535317637
@@ 1 2 -7.729769028392937
@@ 1 3 -7.694085131824419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6977 %
Double Excitation Contribution : 8.3023 %
||T1||/||T2|| : 3.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898612 |
| 1 1 | 3 2 | 12 | | 0.291314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104931 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164054 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124200 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071742 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8620 %
Double Excitation Contribution : 7.1380 %
||T1||/||T2|| : 3.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.941646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085647 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162218 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.098919 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092803 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2038 %
Double Excitation Contribution : 7.7962 %
||T1||/||T2|| : 3.4390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.313086 |
| 1 1 | 3 2 | 12 | | 0.894642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103078 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148058 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.120935 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074708 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055843
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1294215389 3.5217392209
2 0.2224575889 6.0533789226
3 0.2821771875 7.6784318647
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847415568706581
@@ 1 2 -7.754379518716360
@@ 1 3 -7.694659920124778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7971 %
Double Excitation Contribution (+/-): 0.0032 % / 1.1997 %
||T1||/||T2|| : 9.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.891585 |
| 1 1 | 2 2 | 11 | | -0.310591 |
| 1 1 | 3 2 | 12 | | 0.267043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055196 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051554 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.036943 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5209 %
Double Excitation Contribution (+/-): 0.0015 % / 1.4776 %
||T1||/||T2|| : 8.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251583 |
| 1 1 | 2 2 | 11 | | 0.919958 |
| 1 1 | 3 2 | 12 | | 0.221607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073737 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044736 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040756 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9156 %
Double Excitation Contribution (+/-): 0.0028 % / 2.0816 %
||T1||/||T2|| : 6.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.327809 |
| 1 1 | 3 2 | 12 | | 0.920678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039385 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054880 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074135 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060446 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039391 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028875
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1809312109 4.9233886961
2 0.2868435427 7.8054098497
3 0.4509993706 12.2723171530
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.795905896710243
@@ 2 2 -7.689993564896047
@@ 2 3 -7.525837736994406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0044 %
Double Excitation Contribution : 8.9956 %
||T1||/||T2|| : 3.1806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.871773 |
| 2 1 | 2 2 | 6 | | -0.383803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110354 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154068 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117557 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082660 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115910 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066770 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8072 %
Double Excitation Contribution : 8.1928 %
||T1||/||T2|| : 3.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.390034 |
| 2 1 | 2 2 | 6 | | 0.874573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076433 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109493 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134291 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129165 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063693 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.111998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9363 %
Double Excitation Contribution : 8.0637 %
||T1||/||T2|| : 3.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096198 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158283 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.120863 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097813 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056793
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1625912952 4.4243342033
2 0.2737661715 7.4495564764
3 0.4092786910 11.1370397104
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814245812424191
@@ 2 2 -7.703070936139018
@@ 2 3 -7.567558416612981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4309 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5671 %
||T1||/||T2|| : 7.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.829992 |
| 2 1 | 2 2 | 6 | | -0.511254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043666 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064529 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047409 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036046 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050355 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030885 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0835 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9148 %
||T1||/||T2|| : 7.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.527113 |
| 2 1 | 2 2 | 6 | | 0.820510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033017 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049261 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036091 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030596 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039692 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044649 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063766 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.045863 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030876 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2478 %
Double Excitation Contribution (+/-): 0.0022 % / 1.7500 %
||T1||/||T2|| : 7.4881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225394 |
| 2 1 | 3 2 | 7 | | 0.962303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028536 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056985 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068737 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051725 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031122 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1809312109 4.9233886961
2 0.2868435427 7.8054098497
3 0.4509993706 12.2723171530
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.795905896710242
@@ 3 2 -7.689993564896048
@@ 3 3 -7.525837736994408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0044 %
Double Excitation Contribution : 8.9956 %
||T1||/||T2|| : 3.1806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.871773 |
| 3 1 | 2 2 | 6 | | -0.383803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110354 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154068 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117557 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082660 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115910 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066770 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8072 %
Double Excitation Contribution : 8.1928 %
||T1||/||T2|| : 3.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.390034 |
| 3 1 | 2 2 | 6 | | 0.874573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076433 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109493 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134291 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129165 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063693 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.111998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191632
Printed all double excitations greater than 0.057246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9363 %
Double Excitation Contribution : 8.0637 %
||T1||/||T2|| : 3.3766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096198 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158283 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.120863 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097813 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191767
Printed all double excitations greater than 0.056793
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1625912952 4.4243342033
2 0.2737661715 7.4495564764
3 0.4092786910 11.1370397104
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814245812424189
@@ 3 2 -7.703070936139019
@@ 3 3 -7.567558416612982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4309 %
Double Excitation Contribution (+/-): 0.0020 % / 1.5671 %
||T1||/||T2|| : 7.9202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.829992 |
| 3 1 | 2 2 | 6 | | -0.511254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043666 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064529 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047409 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036046 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050355 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030885 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0835 %
Double Excitation Contribution (+/-): 0.0017 % / 1.9148 %
||T1||/||T2|| : 7.1539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.527113 |
| 3 1 | 2 2 | 6 | | 0.820510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033017 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049261 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036091 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030596 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039692 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044649 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063766 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.045863 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030876 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2478 %
Double Excitation Contribution (+/-): 0.0022 % / 1.7500 %
||T1||/||T2|| : 7.4881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225394 |
| 3 1 | 3 2 | 7 | | 0.962303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028536 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.056985 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068737 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051725 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031122 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026474
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4343706296 11.8198260923
2 0.6084044899 16.5555283288
3 0.7101753005 19.3248529584
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.542466478013346
@@ 4 2 -7.368432617772697
@@ 4 3 -7.266661807134559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3777 %
Double Excitation Contribution : 10.6223 %
||T1||/||T2|| : 2.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.945396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.069597 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.069597 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087382 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106830 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149327 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121398 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077602 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.189080
Printed all double excitations greater than 0.065184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3193 %
Double Excitation Contribution : 98.6807 %
||T1||/||T2|| : 0.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.114857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.499245 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.455858 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.232642 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.455858 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.309017 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.232642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.022972
Printed all double excitations greater than 0.198676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3249 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 2 2 | 6 5 | 38 | -0.636872 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.293240 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.636872 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.293240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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: 202
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 0.4353559941 11.8466392241
2 0.5894089976 16.0386346896
3 0.7151496274 19.4602112789
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.541481113518792
@@ 4 2 -7.387428110069865
@@ 4 3 -7.261687480234349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0440 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9542 %
||T1||/||T2|| : 7.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056821 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078754 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062776 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039683 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
||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 2 2 | 5 5 | (-) 37 | 0.483997 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458016 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.247749 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458014 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354960 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201249 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.247752 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
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 : 19.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2152 %
Double Excitation Contribution (+/-): 0.0022 % / 99.7826 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.046388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635208 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.289878 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635207 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.289880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009278
Printed all double excitations greater than 0.199785
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.9768371076384605
Iter. 1: Coupled cluster CC3 energy : -7.9768609340375809
Iter. 2: Coupled cluster CC3 energy : -7.9768649956256157
Iter. 3: Coupled cluster CC3 energy : -7.9768662736653910
Iter. 4: Coupled cluster CC3 energy : -7.9768665127169003
Iter. 5: Coupled cluster CC3 energy : -7.9768665080343588
CC3 energy converged to within 0.10D-07 is -7.976866508034
Final 2-norm of the CC vector function: 1.29276011D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9768371076
Total CC3 energy: -7.9768665080
+--------------------------------------------+
! 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: 264
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= 0.282752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1421864938 3.8690913127
2 0.2470781848 6.7233394161
3 0.2827518308 7.6940687041
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834680014217422
@@ 1 2 -7.729788323247194
@@ 1 3 -7.694114677228046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6323 %
Double Excitation Contribution : 8.3677 %
||T1||/||T2|| : 3.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898148 |
| 1 1 | 3 2 | 12 | | 0.291349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8249 %
Double Excitation Contribution : 7.1751 %
||T1||/||T2|| : 3.5968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.941397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1526 %
Double Excitation Contribution : 7.8474 %
||T1||/||T2|| : 3.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.313362 |
| 1 1 | 3 2 | 12 | | 0.894410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103596 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148647 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.121409 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074811 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056026
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= 0.282752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142186 3.869091
2 0.247078 6.723339
3 0.282752 7.694069
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 -7.694114677227352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6323 %
Double Excitation Contribution : 8.3677 %
||T1||/||T2|| : 3.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898148 |
| 1 1 | 3 2 | 12 | | 0.291349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8249 %
Double Excitation Contribution : 7.1751 %
||T1||/||T2|| : 3.5968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.941397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1526 %
Double Excitation Contribution : 7.8474 %
||T1||/||T2|| : 3.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.313362 |
| 1 1 | 3 2 | 12 | | 0.894410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.103596 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.148647 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.121409 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.074811 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.114341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056026
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= 0.247078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142187 3.869104
2 0.247078 6.723331
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 -7.729788633334655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6323 %
Double Excitation Contribution : 8.3677 %
||T1||/||T2|| : 3.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898148 |
| 1 1 | 3 2 | 12 | | 0.291350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8249 %
Double Excitation Contribution : 7.1751 %
||T1||/||T2|| : 3.5968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.941397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086021 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162729 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.099240 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.092909 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.115737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053573
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142188 3.869139
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.834678263002130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6323 %
Double Excitation Contribution : 8.3677 %
||T1||/||T2|| : 3.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898148 |
| 1 1 | 3 2 | 12 | | 0.291350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.105485 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164834 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.124697 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.071772 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.112290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191450
Printed all double excitations greater than 0.057854
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.282177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1294827101 3.5234037732
2 0.2225107775 6.0548262564
3 0.2821850670 7.6786462765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.847383797928534
@@ 1 2 -7.754355730571291
@@ 1 3 -7.694681441031888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.0033 % / 1.2086 %
||T1||/||T2|| : 9.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.891556 |
| 1 1 | 2 2 | 11 | | -0.310344 |
| 1 1 | 3 2 | 12 | | 0.267293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5119 %
Double Excitation Contribution (+/-): 0.0016 % / 1.4866 %
||T1||/||T2|| : 8.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251300 |
| 1 1 | 2 2 | 11 | | 0.919972 |
| 1 1 | 3 2 | 12 | | 0.221584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9005 %
Double Excitation Contribution (+/-): 0.0029 % / 2.0966 %
||T1||/||T2|| : 6.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.327925 |
| 1 1 | 3 2 | 12 | | 0.920530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039546 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055202 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074443 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060702 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039453 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028979
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= 0.282185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129483 3.523404
2 0.222511 6.054826
3 0.282185 7.678646
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 -7.694681440850524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.0033 % / 1.2086 %
||T1||/||T2|| : 9.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.891556 |
| 1 1 | 2 2 | 11 | | -0.310344 |
| 1 1 | 3 2 | 12 | | 0.267293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5119 %
Double Excitation Contribution (+/-): 0.0016 % / 1.4866 %
||T1||/||T2|| : 8.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251300 |
| 1 1 | 2 2 | 11 | | 0.919972 |
| 1 1 | 3 2 | 12 | | 0.221584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9005 %
Double Excitation Contribution (+/-): 0.0029 % / 2.0966 %
||T1||/||T2|| : 6.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.327925 |
| 1 1 | 3 2 | 12 | | 0.920530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.039546 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055202 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.074443 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.060702 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.039453 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.057667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028979
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= 0.222511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129481 3.523362
2 0.222510 6.054794
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.754356930100133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.0033 % / 1.2086 %
||T1||/||T2|| : 9.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.891556 |
| 1 1 | 2 2 | 11 | | -0.310342 |
| 1 1 | 3 2 | 12 | | 0.267294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5119 %
Double Excitation Contribution (+/-): 0.0016 % / 1.4866 %
||T1||/||T2|| : 8.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.251295 |
| 1 1 | 2 2 | 11 | | 0.919973 |
| 1 1 | 3 2 | 12 | | 0.221583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074080 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044859 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.040781 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024398
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129479 3.523299
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.847387632452151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7881 %
Double Excitation Contribution (+/-): 0.0033 % / 1.2086 %
||T1||/||T2|| : 9.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.891556 |
| 1 1 | 2 2 | 11 | | -0.310342 |
| 1 1 | 3 2 | 12 | | 0.267294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.055465 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.051795 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.037028 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.052569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022017
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.450999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1809027902 4.9226153285
2 0.2868045826 7.8043496913
3 0.4510069497 12.2725233887
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.795963717843192
@@ 2 2 -7.690061925396289
@@ 2 3 -7.525859558368696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.871281 |
| 2 1 | 2 2 | 6 | | -0.384208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.390506 |
| 2 1 | 2 2 | 6 | | 0.874088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8865 %
Double Excitation Contribution : 8.1135 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.451007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180903 4.922615
2 0.286805 7.804350
3 0.451007 12.272523
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 -7.525859558393368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.871281 |
| 2 1 | 2 2 | 6 | | -0.384208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.390506 |
| 2 1 | 2 2 | 6 | | 0.874088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8865 %
Double Excitation Contribution : 8.1135 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.956354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.286805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180905 4.922664
2 0.286806 7.804400
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.690060064733666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9514 %
Double Excitation Contribution : 9.0486 %
||T1||/||T2|| : 3.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.871293 |
| 2 1 | 2 2 | 6 | | -0.384195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190737
Printed all double excitations greater than 0.060162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.390490 |
| 2 1 | 2 2 | 6 | | 0.874095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076806 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110011 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134723 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129485 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063724 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180906 4.922693
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.795960868905271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9514 %
Double Excitation Contribution : 9.0486 %
||T1||/||T2|| : 3.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.871293 |
| 2 1 | 2 2 | 6 | | -0.384195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190737
Printed all double excitations greater than 0.060162
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.409279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625982636 4.4245238225
2 0.2737674674 7.4495917391
3 0.4092856890 11.1372301360
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814268244439677
@@ 2 2 -7.703099040654252
@@ 2 3 -7.567580818997362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4204 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.829731 |
| 2 1 | 2 2 | 6 | | -0.511559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.527343 |
| 2 1 | 2 2 | 6 | | 0.820308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.0023 % / 1.7639 %
||T1||/||T2|| : 7.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225220 |
| 2 1 | 3 2 | 7 | | 0.962277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.409286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162598 4.424524
2 0.273767 7.449592
3 0.409286 11.137230
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 -7.567580818860369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4204 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.829731 |
| 2 1 | 2 2 | 6 | | -0.511559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.527343 |
| 2 1 | 2 2 | 6 | | 0.820308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.0023 % / 1.7639 %
||T1||/||T2|| : 7.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.225220 |
| 2 1 | 3 2 | 7 | | 0.962277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.273767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162596 4.424464
2 0.273765 7.449529
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.703101343856894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4203 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.829738 |
| 2 1 | 2 2 | 6 | | -0.511548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.527332 |
| 2 1 | 2 2 | 6 | | 0.820315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033232 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049487 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036233 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030651 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039744 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162594 4.424419
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.814272114373546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4203 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.829738 |
| 2 1 | 2 2 | 6 | | -0.511548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.450999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1809027902 4.9226153285
2 0.2868045826 7.8043496913
3 0.4510069497 12.2725233887
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.795963717843193
@@ 3 2 -7.690061925396289
@@ 3 3 -7.525859558368697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.871281 |
| 3 1 | 2 2 | 6 | | -0.384208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.390506 |
| 3 1 | 2 2 | 6 | | 0.874088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8865 %
Double Excitation Contribution : 8.1135 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.451007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180903 4.922615
2 0.286805 7.804350
3 0.451007 12.272523
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 -7.525859558393369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.871281 |
| 3 1 | 2 2 | 6 | | -0.384208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110876 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154591 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117910 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082717 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.115989 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067108 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.390506 |
| 3 1 | 2 2 | 6 | | 0.874088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076809 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110010 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134721 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129484 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063723 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8865 %
Double Excitation Contribution : 8.1135 %
||T1||/||T2|| : 3.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.956354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096670 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158909 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.121291 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.097928 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.130756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
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= 0.286805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180905 4.922664
2 0.286806 7.804400
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.690060064733666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9514 %
Double Excitation Contribution : 9.0486 %
||T1||/||T2|| : 3.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.871293 |
| 3 1 | 2 2 | 6 | | -0.384195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190737
Printed all double excitations greater than 0.060162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7597 %
Double Excitation Contribution : 8.2403 %
||T1||/||T2|| : 3.3370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.390490 |
| 3 1 | 2 2 | 6 | | 0.874095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076806 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.110011 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.134723 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.129485 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.063724 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.112074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057412
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180906 4.922693
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.795960868905270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9514 %
Double Excitation Contribution : 9.0486 %
||T1||/||T2|| : 3.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.871293 |
| 3 1 | 2 2 | 6 | | -0.384195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110866 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154571 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.117905 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.082714 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.116002 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.067104 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.190737
Printed all double excitations greater than 0.060162
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.409279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625982636 4.4245238225
2 0.2737674674 7.4495917391
3 0.4092856890 11.1372301360
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814268244439676
@@ 3 2 -7.703099040654253
@@ 3 3 -7.567580818997363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4204 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.829731 |
| 3 1 | 2 2 | 6 | | -0.511559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.527343 |
| 3 1 | 2 2 | 6 | | 0.820308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.0023 % / 1.7639 %
||T1||/||T2|| : 7.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225220 |
| 3 1 | 3 2 | 7 | | 0.962277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.409286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162598 4.424524
2 0.273767 7.449592
3 0.409286 11.137230
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 -7.567580818860369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4204 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.829731 |
| 3 1 | 2 2 | 6 | | -0.511559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064766 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050402 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031046 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.527343 |
| 3 1 | 2 2 | 6 | | 0.820308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033233 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049488 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036234 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030652 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039745 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2338 %
Double Excitation Contribution (+/-): 0.0023 % / 1.7639 %
||T1||/||T2|| : 7.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.225220 |
| 3 1 | 3 2 | 7 | | 0.962277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.028796 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057304 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068973 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.051907 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | 0.031154 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.048484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
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= 0.273767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162596 4.424464
2 0.273765 7.449529
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.703101343856895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4203 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.829738 |
| 3 1 | 2 2 | 6 | | -0.511548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0714 %
Double Excitation Contribution (+/-): 0.0018 % / 1.9268 %
||T1||/||T2|| : 7.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.527332 |
| 3 1 | 2 2 | 6 | | 0.820315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.033232 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.049487 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.036233 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030651 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.039744 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.044855 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.063961 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.046021 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.030893 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.044866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198062
Printed all double excitations greater than 0.027775
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162594 4.424419
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.814272114373546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4203 %
Double Excitation Contribution (+/-): 0.0021 % / 1.5775 %
||T1||/||T2|| : 7.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.829738 |
| 3 1 | 2 2 | 6 | | -0.511548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.043898 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.064767 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.047575 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.036085 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.050403 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031045 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025137
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.710175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4343202872 11.8184562046
2 0.6059715866 16.4893256646
3 0.7077057042 19.2576518245
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.542546220855222
@@ 4 2 -7.370894921386578
@@ 4 3 -7.269160803835915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2926 %
Double Excitation Contribution : 10.7074 %
||T1||/||T2|| : 2.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070355 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070355 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087942 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065528 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065528 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107203 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149732 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121609 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077615 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188990
Printed all double excitations greater than 0.065444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3433 %
Double Excitation Contribution : 98.6567 %
||T1||/||T2|| : 0.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.115898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500723 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456187 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231277 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456187 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308294 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.023181
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2577 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 2 2 | 6 5 | 38 | -0.637603 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291782 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.637603 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.707706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434320 11.818457
2 0.605973 16.489370
3 0.707707 19.257697
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.269159144396474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2926 %
Double Excitation Contribution : 10.7074 %
||T1||/||T2|| : 2.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070354 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070354 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087941 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065528 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065528 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107203 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149732 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121609 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077615 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188990
Printed all double excitations greater than 0.065444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3433 %
Double Excitation Contribution : 98.6567 %
||T1||/||T2|| : 0.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.115897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500723 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456187 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231277 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456187 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308294 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.023180
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2577 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 2 2 | 6 5 | 38 | -0.637603 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.291782 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.637603 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.291782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.605973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434322 11.818507
2 0.606038 16.491146
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.370828028860761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2935 %
Double Excitation Contribution : 10.7065 %
||T1||/||T2|| : 2.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070335 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070335 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087928 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065522 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065522 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107210 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149737 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121614 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077616 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188990
Printed all double excitations greater than 0.065442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3425 %
Double Excitation Contribution : 98.6575 %
||T1||/||T2|| : 0.1167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.115861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.500718 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.456185 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.231314 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.456185 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.308271 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.231314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.023173
Printed all double excitations greater than 0.198653
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434325 11.818583
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.542541571282003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2935 %
Double Excitation Contribution : 10.7065 %
||T1||/||T2|| : 2.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.070335 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.070335 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.087928 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.065522 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.065522 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107210 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.149737 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.121614 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.077616 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.115476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.188990
Printed all double excitations greater than 0.065442
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.715150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4353727016 11.8470938586
2 0.5869873065 15.9727371240
3 0.7126855546 19.3931604470
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.541493806404739
@@ 4 2 -7.389879201516102
@@ 4 3 -7.264180953439399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0302 %
Double Excitation Contribution (+/-): 0.0019 % / 1.9679 %
||T1||/||T2|| : 7.0546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0053 % / 99.9947 %
||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 2 2 | 5 5 | (-) 37 | 0.485575 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458573 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246541 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458573 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354706 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200005 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246540 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
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 : 19.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2157 %
Double Excitation Contribution (+/-): 0.0021 % / 99.7822 %
||T1||/||T2|| : 0.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.046442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635940 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288404 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635940 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009289
Printed all double excitations greater than 0.199784
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= 0.712686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435373 11.847092
2 0.586989 15.972781
3 0.712687 19.393205
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.264179302233261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0302 %
Double Excitation Contribution (+/-): 0.0019 % / 1.9679 %
||T1||/||T2|| : 7.0546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0053 % / 99.9947 %
||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 2 2 | 5 5 | (-) 37 | 0.485575 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458573 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246541 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458573 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354706 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200005 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246540 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
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 : 19.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2157 %
Double Excitation Contribution (+/-): 0.0021 % / 99.7822 %
||T1||/||T2|| : 0.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.046442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.635940 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.288404 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.635940 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.288405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009289
Printed all double excitations greater than 0.199784
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= 0.586989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435370 11.847018
2 0.587069 15.974950
Converged root to diff. -0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.389797881310057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0302 %
Double Excitation Contribution (+/-): 0.0019 % / 1.9679 %
||T1||/||T2|| : 7.0546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057154 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079081 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062996 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039732 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0053 % / 99.9947 %
||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 2 2 | 5 5 | (-) 37 | 0.485563 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.458566 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.246578 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.458566 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.354675 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.200014 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.246578 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.200013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
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= 0.435370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435367 11.846927
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.541499926521325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0019 % / 1.9678 %
||T1||/||T2|| : 7.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.990102 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057148 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079074 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.062993 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.039734 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.060833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.028069
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9404708744
Total MP2 energy: -7.9676523245
Total CC2 energy: -7.9677477313
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1508472 | 4.10476 | 33107.129 | 96.50 |
| ^1A1 | 2 | 0.2563577 | 6.97585 | 56264.013 | 97.12 |
| ^1A1 | 3 | 0.2889912 | 7.86385 | 63426.237 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1319533 | 3.59063 | 28960.402 | 99.51 |
| ^3A1 | 2 | 0.2259866 | 6.14941 | 49598.336 | 99.38 |
| ^3A1 | 3 | 0.2889520 | 7.86278 | 63417.640 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1897392 | 5.16307 | 41642.942 | 95.73 |
| ^1B1 | 2 | 0.2944828 | 8.01328 | 64631.505 | 96.30 |
| ^1B1 | 3 | 0.4607632 | 12.53800 | 101125.835 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1671538 | 4.54849 | 36686.014 | 99.48 |
| ^3B1 | 2 | 0.2794579 | 7.60444 | 61333.917 | 99.18 |
| ^3B1 | 3 | 0.4153618 | 11.30257 | 91161.368 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1897392 | 5.16307 | 41642.942 | 95.73 |
| ^1B2 | 2 | 0.2944828 | 8.01328 | 64631.505 | 96.30 |
| ^1B2 | 3 | 0.4607632 | 12.53800 | 101125.835 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1671538 | 4.54849 | 36686.014 | 99.48 |
| ^3B2 | 2 | 0.2794579 | 7.60444 | 61333.917 | 99.18 |
| ^3B2 | 3 | 0.4153618 | 11.30257 | 91161.368 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4467594 | 12.15694 | 98052.349 | 95.59 |
| ^1A2 | 2 | 0.7321441 | 19.92265 | 160687.045 | 0.19 |
| ^1A2 | 3 | 0.8706136 | 23.69060 | 191077.599 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4442586 | 12.08889 | 97503.487 | 99.42 |
| ^3A2 | 2 | 0.7315559 | 19.90665 | 160557.951 | 0.00 |
| ^3A2 | 3 | 0.8706145 | 23.69063 | 191077.804 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8169005513
2 ^1A1 -7.7113900208
3 ^1A1 -7.6787565269
1 ^3A1 -7.8357944302
2 ^3A1 -7.7417610839
3 ^3A1 -7.6787956980
1 ^1B1 -7.7780085251
2 ^1B1 -7.6732649230
3 ^1B1 -7.5069845179
1 ^3B1 -7.8005939529
2 ^3B1 -7.6882898422
3 ^3B1 -7.5523859706
1 ^1B2 -7.7780085251
2 ^1B2 -7.6732649230
3 ^1B2 -7.5069845179
1 ^3B2 -7.8005939529
2 ^3B2 -7.6882898422
3 ^3B2 -7.5523859706
1 ^1A2 -7.5209883550
2 ^1A2 -7.2356036763
3 ^1A2 -7.0971341251
1 ^3A2 -7.5234891543
2 ^3A2 -7.2361918709
3 ^3A2 -7.0971331878
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9677477313
Total CCSD energy: -7.9768371076
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1422566 | 3.87100 | 31221.708 | 91.70 |
| ^1A1 | 2 | 0.2470681 | 6.72306 | 54225.175 | 92.86 |
| ^1A1 | 3 | 0.2827520 | 7.69407 | 62056.885 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1294215 | 3.52174 | 28404.744 | 98.80 |
| ^3A1 | 2 | 0.2224576 | 6.05338 | 48823.797 | 98.52 |
| ^3A1 | 3 | 0.2821772 | 7.67843 | 61930.734 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1809312 | 4.92339 | 39709.810 | 91.00 |
| ^1B1 | 2 | 0.2868435 | 7.80541 | 62954.880 | 91.81 |
| ^1B1 | 3 | 0.4509994 | 12.27232 | 98982.920 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625913 | 4.42433 | 35684.664 | 98.43 |
| ^3B1 | 2 | 0.2737662 | 7.44956 | 60084.729 | 98.08 |
| ^3B1 | 3 | 0.4092787 | 11.13704 | 89826.289 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1809312 | 4.92339 | 39709.810 | 91.00 |
| ^1B2 | 2 | 0.2868435 | 7.80541 | 62954.880 | 91.81 |
| ^1B2 | 3 | 0.4509994 | 12.27232 | 98982.920 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625913 | 4.42433 | 35684.664 | 98.43 |
| ^3B2 | 2 | 0.2737662 | 7.44956 | 60084.729 | 98.08 |
| ^3B2 | 3 | 0.4092787 | 11.13704 | 89826.289 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4343706 | 11.81983 | 95333.333 | 89.38 |
| ^1A2 | 2 | 0.6084045 | 16.55553 | 133529.350 | 1.32 |
| ^1A2 | 3 | 0.7101753 | 19.32485 | 155865.461 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4353560 | 11.84664 | 95549.595 | 98.04 |
| ^3A2 | 2 | 0.5894090 | 16.03863 | 129360.321 | 0.00 |
| ^3A2 | 3 | 0.7151496 | 19.46021 | 156957.199 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8345805353
2 ^1A1 -7.7297690284
3 ^1A1 -7.6940851318
1 ^3A1 -7.8474155687
2 ^3A1 -7.7543795187
3 ^3A1 -7.6946599201
1 ^1B1 -7.7959058967
2 ^1B1 -7.6899935649
3 ^1B1 -7.5258377370
1 ^3B1 -7.8142458124
2 ^3B1 -7.7030709361
3 ^3B1 -7.5675584166
1 ^1B2 -7.7959058967
2 ^1B2 -7.6899935649
3 ^1B2 -7.5258377370
1 ^3B2 -7.8142458124
2 ^3B2 -7.7030709361
3 ^3B2 -7.5675584166
1 ^1A2 -7.5424664780
2 ^1A2 -7.3684326178
3 ^1A2 -7.2666618071
1 ^3A2 -7.5414811135
2 ^3A2 -7.3874281101
3 ^3A2 -7.2616874802
Total SCF energy: -7.9404708744
Total RSTAR energy: -7.9768371076
Total CC3 energy: -7.9768665080
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1421882 | 3.86914 | 31206.712 | 91.63 |
| ^1A1 | 2 | 0.2470779 | 6.72333 | 54227.325 | 92.82 |
| ^1A1 | 3 | 0.2827518 | 7.69407 | 62056.853 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1294789 | 3.52330 | 28417.328 | 98.79 |
| ^3A1 | 2 | 0.2225096 | 6.05479 | 48835.207 | 98.51 |
| ^3A1 | 3 | 0.2821851 | 7.67865 | 61932.463 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1809056 | 4.92269 | 39704.198 | 90.95 |
| ^1B1 | 2 | 0.2868064 | 7.80440 | 62946.738 | 91.76 |
| ^1B1 | 3 | 0.4510069 | 12.27252 | 98984.583 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625944 | 4.42442 | 35685.344 | 98.42 |
| ^3B1 | 2 | 0.2737652 | 7.44953 | 60084.508 | 98.07 |
| ^3B1 | 3 | 0.4092857 | 11.13723 | 89827.825 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1809056 | 4.92269 | 39704.198 | 90.95 |
| ^1B2 | 2 | 0.2868064 | 7.80440 | 62946.738 | 91.76 |
| ^1B2 | 3 | 0.4510069 | 12.27252 | 98984.583 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625944 | 4.42442 | 35685.344 | 98.42 |
| ^3B2 | 2 | 0.2737652 | 7.44953 | 60084.508 | 98.07 |
| ^3B2 | 3 | 0.4092857 | 11.13723 | 89827.825 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4343249 | 11.81858 | 95323.305 | 89.29 |
| ^1A2 | 2 | 0.6060385 | 16.49115 | 133010.071 | 1.34 |
| ^1A2 | 3 | 0.7077074 | 19.25770 | 155323.811 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4353666 | 11.84693 | 95551.919 | 98.03 |
| ^3A2 | 2 | 0.5870686 | 15.97495 | 128846.669 | 0.00 |
| ^3A2 | 3 | 0.7126872 | 19.39321 | 156416.760 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8346782630
2 ^1A1 -7.7297886333
3 ^1A1 -7.6941146772
1 ^3A1 -7.8473876325
2 ^3A1 -7.7543569301
3 ^3A1 -7.6946814409
1 ^1B1 -7.7959608689
2 ^1B1 -7.6900600647
3 ^1B1 -7.5258595584
1 ^3B1 -7.8142721144
2 ^3B1 -7.7031013439
3 ^3B1 -7.5675808189
1 ^1B2 -7.7959608689
2 ^1B2 -7.6900600647
3 ^1B2 -7.5258595584
1 ^3B2 -7.8142721144
2 ^3B2 -7.7031013439
3 ^3B2 -7.5675808189
1 ^1A2 -7.5425415713
2 ^1A2 -7.3708280289
3 ^1A2 -7.2691591444
1 ^3A2 -7.5414999265
2 ^3A2 -7.3897978813
3 ^3A2 -7.2641793022
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 179.379 27.404
Date and time (Linux) : Wed Oct 9 17:20:34 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 0 seconds
Total wall time used in DALTON: 27.46 seconds
Date and time (Linux) : Wed Oct 9 17:20:34 2019
Host name : nazare070.cluster
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