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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-29.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 17:20:37 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 2.900
*******************************************************************
*********** 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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
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
-2.484879 -0.581161 -0.168838 -0.069122
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 17:20:37 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 -7.94230750921 5.52D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.964779
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97943469638 1.44D-01 -3.71D-02 2 0 0 0
Virial theorem: -V/T = 1.991491
@ MULPOP Li 0.28; H -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98263619247 2.41D-02 -3.20D-03 2 0 0 0
Virial theorem: -V/T = 1.997320
@ MULPOP Li 0.13; H -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98279329099 2.84D-03 -1.57D-04 2 0 0 0
Virial theorem: -V/T = 1.997857
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 5 -7.98279644854 5.59D-04 -3.16D-06 2 0 0 0
Virial theorem: -V/T = 1.997818
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 6 -7.98279665567 1.66D-04 -2.07D-07 2 0 0 0
Virial theorem: -V/T = 1.997810
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 7 -7.98279667370 1.32D-05 -1.80D-08 2 0 0 0
Virial theorem: -V/T = 1.997804
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 8 -7.98279667377 1.57D-06 -6.96D-11 2 0 0 0
Virial theorem: -V/T = 1.997804
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 9 -7.98279667377 2.94D-07 -8.51D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982796673767 2.94D-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 -2.44589446 -0.30373734 0.00282335 0.09991667 0.15086203
0.29274702 0.36849591 0.62522487 0.72784783 0.93400082
2.02787499
2 B1 0.04328749 0.17994004 0.36415046 1.79371637
3 B2 0.04328749 0.17994004 0.36415046 1.79371637
4 A2 0.36849591
E(LUMO) : 0.00282335 au (symmetry 1)
- E(HOMO) : -0.30373734 au (symmetry 1)
------------------------------------------
gap : 0.30656069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982796673767
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.017279432387
@ Final gradient norm: 0.000000293541
Date and time (Linux) : Wed Oct 9 17:20:37 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 0.9979 -0.0252 0.1260 -0.0124 -0.3769 -0.2731 0.0000
2 Li :s -0.0024 0.3230 0.0707 0.0192 -1.2582 -0.8067 0.0000
3 Li :s -0.0038 0.1051 -0.8266 0.7245 1.6151 0.4365 -0.0000
4 Li :pz -0.0152 0.2933 0.1931 -0.3325 0.8050 -0.7464 -0.0000
5 Li :pz 0.0029 0.0022 0.4944 1.1008 -0.3203 0.2571 -0.0000
6 Li :dxx -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 -0.5000
7 Li :dyy -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 0.5000
8 Li :dzz -0.0047 0.0299 -0.0283 0.0224 -0.0726 0.3515 -0.0000
9 H :s 0.0073 0.6803 0.1159 -0.1624 0.0362 0.1695 0.0000
10 H :s 0.0111 -0.1180 0.0493 -0.4876 -0.3626 0.3774 -0.0000
11 H :pz -0.0014 -0.0139 -0.0014 0.0068 0.0159 0.0070 -0.0000
Orbital 8 9 10 11
1 Li :s -1.2094 -0.6255 -0.1620 -0.9665
2 Li :s -3.0284 -3.1040 -0.9834 -2.6461
3 Li :s -0.0081 -0.4670 0.1895 0.0275
4 Li :pz -2.5658 0.5597 -0.3800 -1.5687
5 Li :pz 0.0061 -0.0685 0.2993 0.1447
6 Li :dxx 0.5773 0.9246 0.3668 0.5020
7 Li :dyy 0.5773 0.9246 0.3668 0.5020
8 Li :dzz -0.7986 1.2594 -0.0346 -0.1117
9 H :s -0.1704 -0.4571 2.4125 -0.0616
10 H :s 4.1833 -0.2905 -2.2079 2.2296
11 H :pz -0.0087 0.0196 -0.0324 -1.1987
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0768 -1.2697 0.1525 -0.2153
2 Li :px 0.9483 0.8628 -0.0526 0.0641
3 Li :dxz -0.0523 0.1180 0.9939 -0.3110
4 H :px 0.0080 -0.0105 -0.0061 1.0631
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0768 -1.2697 0.1525 -0.2153
2 Li :py 0.9483 0.8628 -0.0526 0.0641
3 Li :dyz -0.0523 0.1180 0.9939 -0.3110
4 H :py 0.0080 -0.0105 -0.0061 1.0631
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 17:20:37 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 : -8.0070012840284672
Iter. 1: Coupled cluster CC2 energy : -8.0069993213676884
Iter. 2: Coupled cluster CC2 energy : -8.0071240582272392
Iter. 3: Coupled cluster CC2 energy : -8.0071364858651464
Iter. 4: Coupled cluster CC2 energy : -8.0071335738729168
Iter. 5: Coupled cluster CC2 energy : -8.0071338578012377
Iter. 6: Coupled cluster CC2 energy : -8.0071338903733764
Iter. 7: Coupled cluster CC2 energy : -8.0071338849048477
CC2 energy converged to within 0.10D-07 is -8.007133884905
Final 2-norm of the CC vector function: 1.38775650D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total MP2 energy: -8.0070012840
Total CC2 energy: -8.0071338849
+--------------------------------------------+
! 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 0.1404336322 3.8213935230
2 0.2497368121 6.7956843454
3 0.2837673767 7.7217031132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.866700252661410
@@ 1 2 -7.757397072805107
@@ 1 3 -7.723366508219618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0417 %
Double Excitation Contribution : 3.9583 %
||T1||/||T2|| : 4.9258
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 | | 0.939584 |
| 1 1 | 3 2 | 12 | | 0.243156 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.097252 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.123570 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079051 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2778 %
Double Excitation Contribution : 2.7222 %
||T1||/||T2|| : 5.9779
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 | | 0.968732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.051513 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118414 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.037455 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.051090 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7406 %
Double Excitation Contribution : 4.2594 %
||T1||/||T2|| : 4.7410
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 | | -0.257900 |
| 1 1 | 3 2 | 12 | | 0.932711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.107661 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.118700 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083144 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041277
--------------------------
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 0.1205066770 3.2791534876
2 0.2164180753 5.8890353974
3 0.2841326137 7.7316417167
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.886627207908250
@@ 1 2 -7.790715809590684
@@ 1 3 -7.723001271252846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4928 %
Double Excitation Contribution (+/-): 0.0015 % / 0.5057 %
||T1||/||T2|| : 14.0058
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 | | 0.897933 |
| 1 1 | 2 2 | 11 | | -0.336246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.041457 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037432 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3964 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6028 %
||T1||/||T2|| : 12.8325
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 | | 0.310220 |
| 1 1 | 2 2 | 11 | | 0.899871 |
| 1 1 | 3 2 | 12 | | 0.238774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.056969 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.019135 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.023100 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.0015 % / 0.9885 %
||T1||/||T2|| : 10.0003
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 | | -0.266146 |
| 1 1 | 3 2 | 12 | | 0.944346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037177 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.040473 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.056366 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042304 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019900
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1776985008 4.8354221787
2 0.2829580748 7.6996808899
3 0.4492764184 12.2254332369
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.829435384110092
@@ 2 2 -7.724175810060941
@@ 2 3 -7.557857466527839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3537 %
Double Excitation Contribution : 4.6463 %
||T1||/||T2|| : 4.5302
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 | | 0.912256 |
| 2 1 | 2 2 | 6 | | -0.344101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.100523 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.124686 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086899 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067802 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8864 %
Double Excitation Contribution : 4.1136 %
||T1||/||T2|| : 4.8280
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 | | 0.346891 |
| 2 1 | 2 2 | 6 | | 0.914336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.067517 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.087696 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.097046 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.096449 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7325 %
Double Excitation Contribution : 3.2675 %
||T1||/||T2|| : 5.4410
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 | | 0.981358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.051313 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045110 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.062595 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085222 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.080357 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036152
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1601781738 4.3586698304
2 0.2727093939 7.4208000962
3 0.4030055988 10.9663401869
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846955711066810
@@ 2 2 -7.734424490964770
@@ 2 3 -7.604128286132942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.0012 % / 0.5920 %
||T1||/||T2|| : 12.9457
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 | | 0.868826 |
| 2 1 | 2 2 | 6 | | -0.450475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031483 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046343 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030377 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8423 %
||T1||/||T2|| : 10.8425
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 | | 0.473823 |
| 2 1 | 2 2 | 6 | | 0.856256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027265 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039007 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022847 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019927 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.033526 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.044648 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.030552 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3675 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6314 %
||T1||/||T2|| : 12.5344
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 | | -0.243434 |
| 2 1 | 3 2 | 7 | | -0.962441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021528 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019218 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035688 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040555 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031143 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015906
*******************************************************************************
--------------------------
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. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1776985008 4.8354221787
2 0.2829580748 7.6996808899
3 0.4492764184 12.2254332369
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.829435384110091
@@ 3 2 -7.724175810060942
@@ 3 3 -7.557857466527840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3537 %
Double Excitation Contribution : 4.6463 %
||T1||/||T2|| : 4.5302
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 | | 0.912256 |
| 3 1 | 2 2 | 6 | | -0.344101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.100523 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.124686 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.086899 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067802 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.048590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8864 %
Double Excitation Contribution : 4.1136 %
||T1||/||T2|| : 4.8280
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 | | 0.346891 |
| 3 1 | 2 2 | 6 | | 0.914336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.067517 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.087696 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.097046 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.096449 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7325 %
Double Excitation Contribution : 3.2675 %
||T1||/||T2|| : 5.4410
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 | | 0.981358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.051313 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.045110 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.062595 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085222 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.080357 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036152
*******************************************************************************
--------------------------
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.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1601781738 4.3586698304
2 0.2727093939 7.4208000962
3 0.4030055988 10.9663401869
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846955711066809
@@ 3 2 -7.734424490964771
@@ 3 3 -7.604128286132944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4069 %
Double Excitation Contribution (+/-): 0.0012 % / 0.5920 %
||T1||/||T2|| : 12.9457
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 | | 0.868826 |
| 3 1 | 2 2 | 6 | | -0.450475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031483 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046343 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030377 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8423 %
||T1||/||T2|| : 10.8425
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 | | 0.473823 |
| 3 1 | 2 2 | 6 | | 0.856256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027265 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039007 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022847 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019927 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.033526 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.044648 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.030552 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3675 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6314 %
||T1||/||T2|| : 12.5344
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 | | -0.243434 |
| 3 1 | 3 2 | 7 | | -0.962441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021528 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019218 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.035688 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.040555 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031143 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015906
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4363183449 11.8728261221
2 0.6947758028 18.9058113092
3 0.8307022253 22.6045574180
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.570815539960460
@@ 4 2 -7.312358082126880
@@ 4 3 -7.176431659558743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1570 %
Double Excitation Contribution : 4.8430 %
||T1||/||T2|| : 4.4326
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 | | 0.975483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.054427 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044620 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044620 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052467 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.091820 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.104797 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.102938 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.195097
Printed all double excitations greater than 0.044014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2542 %
Double Excitation Contribution : 99.7458 %
||T1||/||T2|| : 0.0505
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 | | 0.050421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010084
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6046 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 | 0.707106 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
+=============================================================================+
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.140
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4353012131 11.8451485556
2 0.6940496782 18.8860524538
3 0.8307022406 22.6045578332
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.571832671847404
@@ 4 2 -7.313084206724151
@@ 4 3 -7.176431644297759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3473 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6519 %
||T1||/||T2|| : 12.3372
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 | | 0.996731 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.036692 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.047354 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.038904 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8861 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 : 22.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0003
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 | 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
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 : -8.0071338849048477
Iter. 1: Coupled cluster CCSD energy : -8.0128682795974342
Iter. 2: Coupled cluster CCSD energy : -8.0152279536660060
Iter. 3: Coupled cluster CCSD energy : -8.0153654522703786
Iter. 4: Coupled cluster CCSD energy : -8.0154414199233486
Iter. 5: Coupled cluster CCSD energy : -8.0154325322486493
Iter. 6: Coupled cluster CCSD energy : -8.0154315635823679
Iter. 7: Coupled cluster CCSD energy : -8.0154340484540789
Iter. 8: Coupled cluster CCSD energy : -8.0154346216261310
Iter. 9: Coupled cluster CCSD energy : -8.0154345759348384
Iter. 10: Coupled cluster CCSD energy : -8.0154345607686377
Iter. 11: Coupled cluster CCSD energy : -8.0154345650076824
CCSD energy converged to within 0.10D-07 is -8.015434565008
Final 2-norm of the CC vector function: 4.18552226D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0071338849
Total CCSD energy: -8.0154345650
+--------------------------------------------+
! 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 0.1311144927 3.5678068357
2 0.2405234839 6.5449769312
3 0.2768161499 7.5325506113
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884320072330027
@@ 1 2 -7.774911081134724
@@ 1 3 -7.738618415076236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7915 %
Double Excitation Contribution : 9.2085 %
||T1||/||T2|| : 3.1400
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 | | 0.909679 |
| 1 1 | 3 2 | 12 | | 0.242468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120455 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181083 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139149 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.190569
Printed all double excitations greater than 0.060691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8803 %
Double Excitation Contribution : 7.1197 %
||T1||/||T2|| : 3.6119
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 | | 0.941224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092513 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.170990 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104703 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4081 %
Double Excitation Contribution : 8.5919 %
||T1||/||T2|| : 3.2617
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 | | -0.266329 |
| 1 1 | 3 2 | 12 | | 0.905295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123610 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163282 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136285 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.191215
Printed all double excitations greater than 0.058624
--------------------------
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 0.1174593225 3.1962307543
2 0.2135273142 5.8103737854
3 0.2764705478 7.5231462987
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897975242480210
@@ 1 2 -7.801907250832135
@@ 1 3 -7.738964017214321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.0021 % / 1.2664 %
||T1||/||T2|| : 8.8225
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 | | 0.905307 |
| 1 1 | 2 2 | 11 | | -0.305809 |
| 1 1 | 3 2 | 12 | | 0.208379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060754 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057743 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.0009 % / 1.4528 %
||T1||/||T2|| : 8.2335
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 | | 0.254002 |
| 1 1 | 2 2 | 11 | | 0.913941 |
| 1 1 | 3 2 | 12 | | 0.235945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080152 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026392 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044205 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7062 %
Double Excitation Contribution (+/-): 0.0019 % / 2.2919 %
||T1||/||T2|| : 6.5265
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 | | -0.276015 |
| 1 1 | 3 2 | 12 | | 0.933389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039622 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060115 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.082826 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069330 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197693
Printed all double excitations greater than 0.030291
*******************************************************************************
--------------------------
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 0.1683903923 4.5821356616
2 0.2741940414 7.4611994077
3 0.4391808256 11.9507181841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847044172726134
@@ 2 2 -7.741240523641183
@@ 2 3 -7.576253739370912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2728 %
Double Excitation Contribution : 9.7272 %
||T1||/||T2|| : 3.0464
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 | | 0.879486 |
| 2 1 | 2 2 | 6 | | -0.354427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123302 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.166877 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128438 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066236 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.190024
Printed all double excitations greater than 0.062377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9181 %
Double Excitation Contribution : 9.0819 %
||T1||/||T2|| : 3.1640
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 | | 0.365880 |
| 2 1 | 2 2 | 6 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076665 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.123762 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.148925 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148343 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2808 %
Double Excitation Contribution : 8.7192 %
||T1||/||T2|| : 3.2356
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 | | 0.951668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111220 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161577 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149456 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059056
*******************************************************************************
--------------------------
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 0.1543383985 4.1997614611
2 0.2658876715 7.2351715869
3 0.3965498473 10.7906702537
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861096166464359
@@ 2 2 -7.749546893469825
@@ 2 3 -7.618884717693911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1996 %
Double Excitation Contribution (+/-): 0.0016 % / 1.7988 %
||T1||/||T2|| : 7.3853
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 | | 0.866167 |
| 2 1 | 2 2 | 6 | | -0.447141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051599 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072725 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055786 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058139 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030176 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8974 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1011 %
||T1||/||T2|| : 6.8235
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 | | 0.466190 |
| 2 1 | 2 2 | 6 | | 0.855946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031666 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046761 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033195 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036437 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053628 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072879 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057312 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1102 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8886 %
||T1||/||T2|| : 7.2053
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 | | -0.213961 |
| 2 1 | 3 2 | 7 | | -0.963761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030732 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029630 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062046 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072387 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056240 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027494
*******************************************************************************
--------------------------
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 0.1683903923 4.5821356616
2 0.2741940414 7.4611994077
3 0.4391808256 11.9507181841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847044172726133
@@ 3 2 -7.741240523641183
@@ 3 3 -7.576253739370912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2728 %
Double Excitation Contribution : 9.7272 %
||T1||/||T2|| : 3.0464
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 | | 0.879486 |
| 3 1 | 2 2 | 6 | | -0.354427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123302 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.166877 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128438 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066236 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.190024
Printed all double excitations greater than 0.062377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9181 %
Double Excitation Contribution : 9.0819 %
||T1||/||T2|| : 3.1640
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 | | 0.365880 |
| 3 1 | 2 2 | 6 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076665 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.123762 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.148925 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148343 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2808 %
Double Excitation Contribution : 8.7192 %
||T1||/||T2|| : 3.2356
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 | | 0.951668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111220 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161577 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149456 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059056
*******************************************************************************
--------------------------
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 0.1543383985 4.1997614611
2 0.2658876715 7.2351715869
3 0.3965498473 10.7906702537
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861096166464359
@@ 3 2 -7.749546893469826
@@ 3 3 -7.618884717693910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1996 %
Double Excitation Contribution (+/-): 0.0016 % / 1.7988 %
||T1||/||T2|| : 7.3853
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 | | 0.866167 |
| 3 1 | 2 2 | 6 | | -0.447141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051599 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072725 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055786 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058139 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030176 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8974 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1011 %
||T1||/||T2|| : 6.8235
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 | | 0.466190 |
| 3 1 | 2 2 | 6 | | 0.855946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031666 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046761 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033195 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036437 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053628 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072879 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057312 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029001
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1102 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8886 %
||T1||/||T2|| : 7.2053
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 | | -0.213961 |
| 3 1 | 3 2 | 7 | | -0.963761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030732 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029630 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062046 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072387 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056240 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027494
*******************************************************************************
--------------------------
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 0.4244519898 11.5499261719
2 0.5882200678 16.0062822645
3 0.6830673088 18.5872069805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.590982575254712
@@ 4 2 -7.427214497223815
@@ 4 3 -7.332367256227112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2649 %
Double Excitation Contribution : 10.7351 %
||T1||/||T2|| : 2.8836
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 | | 0.944800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121707 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161651 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140575 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.188960
Printed all double excitations greater than 0.065529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7545 %
Double Excitation Contribution : 99.2455 %
||T1||/||T2|| : 0.0872
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 | | -0.086863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.591523 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428438 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.261466 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428438 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.261466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.017373
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5872 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 | 0.629914 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.305693 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.629915 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.305693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
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 0.4251050632 11.5676972046
2 0.5732958938 15.6001748332
3 0.6880046946 18.7215600817
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.590329501796388
@@ 4 2 -7.442138671170041
@@ 4 3 -7.327429870455147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7913 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2077 %
||T1||/||T2|| : 6.6541
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 | | 0.988895 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064605 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085148 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.072986 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0033 % / 99.9967 %
||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 | 0.586432 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434025 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.278498 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434031 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233225 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.278491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1622 %
Double Excitation Contribution (+/-): 0.0015 % / 99.8364 %
||T1||/||T2|| : 0.0403
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 | | -0.040272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628200 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.302636 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628221 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.302613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008054
Printed all double excitations greater than 0.199838
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 : -8.0154345650076824
Iter. 1: Coupled cluster CC3 energy : -8.0154466809943870
Iter. 2: Coupled cluster CC3 energy : -8.0154488901177707
Iter. 3: Coupled cluster CC3 energy : -8.0154497902464428
Iter. 4: Coupled cluster CC3 energy : -8.0154501659265165
Iter. 5: Coupled cluster CC3 energy : -8.0154502281625852
Iter. 6: Coupled cluster CC3 energy : -8.0154502066947266
Iter. 7: Coupled cluster CC3 energy : -8.0154502069317832
CC3 energy converged to within 0.10D-07 is -8.015450206932
Final 2-norm of the CC vector function: 3.16709092D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0154345650
Total CC3 energy: -8.0154502069
+--------------------------------------------+
! 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= 0.276816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310340014 3.5656165577
2 0.2405137997 6.5447134105
3 0.2767776250 7.5315022952
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884416205492376
@@ 1 2 -7.774936407267763
@@ 1 3 -7.738672581910354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7485 %
Double Excitation Contribution : 9.2515 %
||T1||/||T2|| : 3.1319
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 | | 0.909376 |
| 1 1 | 3 2 | 12 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8622 %
Double Excitation Contribution : 7.1378 %
||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 | | 0.941125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
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 : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3755 %
Double Excitation Contribution : 8.6245 %
||T1||/||T2|| : 3.2550
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 | | -0.266560 |
| 1 1 | 3 2 | 12 | | 0.905146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123967 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163649 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136558 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191181
Printed all double excitations greater than 0.058735
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= 0.276778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131034 3.565617
2 0.240514 6.544713
3 0.276778 7.531502
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 -7.738672581435631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7485 %
Double Excitation Contribution : 9.2515 %
||T1||/||T2|| : 3.1319
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 | | 0.909376 |
| 1 1 | 3 2 | 12 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8622 %
Double Excitation Contribution : 7.1378 %
||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 | | 0.941125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
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 : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3755 %
Double Excitation Contribution : 8.6245 %
||T1||/||T2|| : 3.2550
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 | | -0.266560 |
| 1 1 | 3 2 | 12 | | 0.905146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.123967 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.163649 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.136558 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.130563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191181
Printed all double excitations greater than 0.058735
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= 0.240514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131035 3.565634
2 0.240514 6.544712
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 -7.774936453749214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7485 %
Double Excitation Contribution : 9.2515 %
||T1||/||T2|| : 3.1319
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 | | 0.909377 |
| 1 1 | 3 2 | 12 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8621 %
Double Excitation Contribution : 7.1379 %
||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 | | 0.941125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.092721 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.171258 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.104858 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131036 3.565684
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.884413729003835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7485 %
Double Excitation Contribution : 9.2515 %
||T1||/||T2|| : 3.1319
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 | | 0.909377 |
| 1 1 | 3 2 | 12 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.120838 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.181558 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.139428 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.125723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190524
Printed all double excitations greater than 0.060833
--------------------------
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= 0.276471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174702242 3.1965274029
2 0.2135400490 5.8107203180
3 0.2764315547 7.5220852426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897979982769825
@@ 1 2 -7.801910157914201
@@ 1 3 -7.739018652237103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.0021 % / 1.2712 %
||T1||/||T2|| : 8.8054
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 | | 0.905298 |
| 1 1 | 2 2 | 11 | | -0.305644 |
| 1 1 | 3 2 | 12 | | 0.208592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.0009 % / 1.4568 %
||T1||/||T2|| : 8.2219
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 | | 0.253828 |
| 1 1 | 2 2 | 11 | | 0.913941 |
| 1 1 | 3 2 | 12 | | 0.236008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026440 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6957 %
Double Excitation Contribution (+/-): 0.0020 % / 2.3023 %
||T1||/||T2|| : 6.5114
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 | | -0.276124 |
| 1 1 | 3 2 | 12 | | 0.933273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039708 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060347 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.083033 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069483 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030360
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= 0.276432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117470 3.196527
2 0.213540 5.810720
3 0.276432 7.522085
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 -7.739018652489422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.0021 % / 1.2712 %
||T1||/||T2|| : 8.8054
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 | | 0.905298 |
| 1 1 | 2 2 | 11 | | -0.305644 |
| 1 1 | 3 2 | 12 | | 0.208592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.0009 % / 1.4568 %
||T1||/||T2|| : 8.2219
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 | | 0.253828 |
| 1 1 | 2 2 | 11 | | 0.913941 |
| 1 1 | 3 2 | 12 | | 0.236008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026440 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6957 %
Double Excitation Contribution (+/-): 0.0020 % / 2.3023 %
||T1||/||T2|| : 6.5114
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 | | -0.276124 |
| 1 1 | 3 2 | 12 | | 0.933273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039708 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060347 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.083033 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.069483 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.030360
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= 0.213540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117470 3.196512
2 0.213540 5.810709
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.801910578719284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.0021 % / 1.2712 %
||T1||/||T2|| : 8.8054
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 | | 0.905298 |
| 1 1 | 2 2 | 11 | | -0.305644 |
| 1 1 | 3 2 | 12 | | 0.208592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.0009 % / 1.4568 %
||T1||/||T2|| : 8.2219
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 | | 0.253825 |
| 1 1 | 2 2 | 11 | | 0.913942 |
| 1 1 | 3 2 | 12 | | 0.236007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.080319 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.026439 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044235 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.055042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024147
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117469 3.196489
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.897981401003422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.0021 % / 1.2712 %
||T1||/||T2|| : 8.8054
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 | | 0.905298 |
| 1 1 | 2 2 | 11 | | -0.305644 |
| 1 1 | 3 2 | 12 | | 0.208592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.060901 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.057865 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
*******************************************************************************
--------------------------
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= 0.439181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1683437603 4.5808667411
2 0.2741351900 7.4595979805
3 0.4391602206 11.9501574922
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847106446623719
@@ 2 2 -7.741315016932711
@@ 2 3 -7.576289986342895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879175 |
| 2 1 | 2 2 | 6 | | -0.354720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366222 |
| 2 1 | 2 2 | 6 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
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= 0.439160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168344 4.580867
2 0.274135 7.459598
3 0.439160 11.950157
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 -7.576289986174368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879175 |
| 2 1 | 2 2 | 6 | | -0.354720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366222 |
| 2 1 | 2 2 | 6 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
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= 0.274135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168346 4.580930
2 0.274138 7.459666
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 -7.741312517831796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879180 |
| 2 1 | 2 2 | 6 | | -0.354707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366209 |
| 2 1 | 2 2 | 6 | | 0.878627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076863 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124067 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148511 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168347 4.580968
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 -7.847102733389683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879180 |
| 2 1 | 2 2 | 6 | | -0.354707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
*******************************************************************************
--------------------------
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= 0.396550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543141474 4.1991015538
2 0.2658553612 7.2342923778
3 0.3965266414 10.7900387894
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.861136059536100
@@ 2 2 -7.749594845736238
@@ 2 3 -7.618923565504274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866011 |
| 2 1 | 2 2 | 6 | | -0.447365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466381 |
| 2 1 | 2 2 | 6 | | 0.855820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8970 %
||T1||/||T2|| : 7.1889
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 | | -0.213779 |
| 2 1 | 3 2 | 7 | | -0.963764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.396527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154314 4.199102
2 0.265855 7.234292
3 0.396527 10.790039
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 -7.618923565640449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866011 |
| 2 1 | 2 2 | 6 | | -0.447365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466381 |
| 2 1 | 2 2 | 6 | | 0.855820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8970 %
||T1||/||T2|| : 7.1889
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 | | -0.213779 |
| 2 1 | 3 2 | 7 | | -0.963764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.265855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154314 4.199086
2 0.265855 7.234281
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.749595272178724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866015 |
| 2 1 | 2 2 | 6 | | -0.447359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466374 |
| 2 1 | 2 2 | 6 | | 0.855823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031793 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154313 4.199075
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.861137040834762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866015 |
| 2 1 | 2 2 | 6 | | -0.447359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
*******************************************************************************
--------------------------
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= 0.439181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1683437603 4.5808667411
2 0.2741351900 7.4595979805
3 0.4391602206 11.9501574922
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847106446623718
@@ 3 2 -7.741315016932711
@@ 3 3 -7.576289986342895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879175 |
| 3 1 | 2 2 | 6 | | -0.354720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366222 |
| 3 1 | 2 2 | 6 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
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= 0.439160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168344 4.580867
2 0.274135 7.459598
3 0.439160 11.950157
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 -7.576289986174369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879175 |
| 3 1 | 2 2 | 6 | | -0.354720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167156 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132504 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128489 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066440 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366222 |
| 3 1 | 2 2 | 6 | | 0.878622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076865 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124066 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148510 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.951525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.111514 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.161871 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.149717 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
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= 0.274135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168346 4.580930
2 0.274138 7.459666
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 -7.741312517831796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879180 |
| 3 1 | 2 2 | 6 | | -0.354707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8904 %
Double Excitation Contribution : 9.1096 %
||T1||/||T2|| : 3.1587
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 | | 0.366209 |
| 3 1 | 2 2 | 6 | | 0.878627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076863 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.124067 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.149173 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.148511 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168347 4.580968
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 -7.847102733389683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2392 %
Double Excitation Contribution : 9.7608 %
||T1||/||T2|| : 3.0406
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 | | 0.879180 |
| 3 1 | 2 2 | 6 | | -0.354707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.123653 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.167157 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.132505 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.128490 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066437 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.072764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189989
Printed all double excitations greater than 0.062485
*******************************************************************************
--------------------------
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= 0.396550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543141474 4.1991015538
2 0.2658553612 7.2342923778
3 0.3965266414 10.7900387894
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.861136059536100
@@ 3 2 -7.749594845736238
@@ 3 3 -7.618923565504275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866011 |
| 3 1 | 2 2 | 6 | | -0.447365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466381 |
| 3 1 | 2 2 | 6 | | 0.855820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8970 %
||T1||/||T2|| : 7.1889
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 | | -0.213779 |
| 3 1 | 3 2 | 7 | | -0.963764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.396527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154314 4.199102
2 0.265855 7.234292
3 0.396527 10.790039
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 -7.618923565640450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866011 |
| 3 1 | 2 2 | 6 | | -0.447365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051759 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030269 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466381 |
| 3 1 | 2 2 | 6 | | 0.855820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031794 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1018 %
Double Excitation Contribution (+/-): 0.0012 % / 1.8970 %
||T1||/||T2|| : 7.1889
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 | | -0.213779 |
| 3 1 | 3 2 | 7 | | -0.963764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030873 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029726 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.062239 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.072516 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.056317 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027555
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= 0.265855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154314 4.199086
2 0.265855 7.234281
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.749595272178724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866015 |
| 3 1 | 2 2 | 6 | | -0.447359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8900 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1084 %
||T1||/||T2|| : 6.8113
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 | | 0.466374 |
| 3 1 | 2 2 | 6 | | 0.855823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031793 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046885 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.033255 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036463 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.053789 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.072987 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.057411 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029051
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154313 4.199075
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.861137040834762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1927 %
Double Excitation Contribution (+/-): 0.0017 % / 1.8056 %
||T1||/||T2|| : 7.3710
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 | | 0.866015 |
| 3 1 | 2 2 | 6 | | -0.447359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.051760 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.072861 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.055889 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058165 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030268 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026887
*******************************************************************************
--------------------------
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= 0.683067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4244096763 11.5487747644
2 0.5871527501 15.9772390724
3 0.6820159978 18.5585993548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.591040530625817
@@ 4 2 -7.428297456851255
@@ 4 3 -7.333434209084115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2263 %
Double Excitation Contribution : 10.7737 %
||T1||/||T2|| : 2.8778
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 | | 0.944596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121975 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161863 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140711 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7612 %
Double Excitation Contribution : 99.2388 %
||T1||/||T2|| : 0.0876
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 | | -0.087246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592182 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428627 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260617 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428627 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017450
Printed all double excitations greater than 0.199237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5586 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 | 0.630391 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304815 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630391 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.682016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424410 11.548775
2 0.587153 15.977248
3 0.682016 18.558608
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.333433875733896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2263 %
Double Excitation Contribution : 10.7737 %
||T1||/||T2|| : 2.8778
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 | | 0.944596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121975 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161863 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140711 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.188919
Printed all double excitations greater than 0.065647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7612 %
Double Excitation Contribution : 99.2388 %
||T1||/||T2|| : 0.0876
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 | | -0.087246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592182 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428627 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260617 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428627 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017450
Printed all double excitations greater than 0.199237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5586 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 | 0.630391 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304815 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630391 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
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= 0.587153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424411 11.548813
2 0.587183 15.978065
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.428267111522264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2266 %
Double Excitation Contribution : 10.7734 %
||T1||/||T2|| : 2.8779
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 | | 0.944597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121977 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161865 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140713 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.188920
Printed all double excitations greater than 0.065646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7610 %
Double Excitation Contribution : 99.2390 %
||T1||/||T2|| : 0.0876
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 | | -0.087232 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.592183 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.428628 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.260618 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.428628 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.260617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017447
Printed all double excitations greater than 0.199238
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424413 11.548875
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.591036863702769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2269 %
Double Excitation Contribution : 10.7731 %
||T1||/||T2|| : 2.8779
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 | | 0.944599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.121973 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.161864 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.140709 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.131773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.188920
Printed all double excitations greater than 0.065645
*******************************************************************************
--------------------------
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= 0.688005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4250913414 11.5673238158
2 0.5721898003 15.5700764963
3 0.6869604494 18.6931447253
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.590358865507174
@@ 4 2 -7.443260406657217
@@ 4 3 -7.328489757544377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2157 %
||T1||/||T2|| : 6.6417
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 | | 0.988854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0032 % / 99.9968 %
||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 | 0.587018 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1619 %
Double Excitation Contribution (+/-): 0.0014 % / 99.8366 %
||T1||/||T2|| : 0.0403
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 | | -0.040239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628680 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301767 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628681 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008048
Printed all double excitations greater than 0.199838
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= 0.686960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425091 11.567324
2 0.572190 15.570086
3 0.686961 18.693154
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.328489428880772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2157 %
||T1||/||T2|| : 6.6417
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 | | 0.988854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0032 % / 99.9968 %
||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 | 0.587018 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1619 %
Double Excitation Contribution (+/-): 0.0014 % / 99.8366 %
||T1||/||T2|| : 0.0403
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 | | -0.040239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628680 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301767 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628681 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008048
Printed all double excitations greater than 0.199838
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= 0.572190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425090 11.567300
2 0.572228 15.571107
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.443222533267571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2157 %
||T1||/||T2|| : 6.6417
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 | | 0.988854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0032 % / 99.9968 %
||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 | 0.587018 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.434309 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.277648 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.434309 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.233513 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.277647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
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= 0.425090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425089 11.567273
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.590360735065907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7833 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2157 %
||T1||/||T2|| : 6.6417
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 | | 0.988854 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.064801 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.085321 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.073111 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029777
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9827966738
Total MP2 energy: -8.0070012840
Total CC2 energy: -8.0071338849
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1404336 | 3.82139 | 30821.619 | 96.04 |
| ^1A1 | 2 | 0.2497368 | 6.79568 | 54810.894 | 97.28 |
| ^1A1 | 3 | 0.2837674 | 7.72170 | 62279.740 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1205067 | 3.27915 | 26448.158 | 99.49 |
| ^3A1 | 2 | 0.2164181 | 5.88904 | 47498.277 | 99.40 |
| ^3A1 | 3 | 0.2841326 | 7.73164 | 62359.900 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1776985 | 4.83542 | 39000.313 | 95.35 |
| ^1B1 | 2 | 0.2829581 | 7.69968 | 62102.119 | 95.89 |
| ^1B1 | 3 | 0.4492764 | 12.22543 | 98604.775 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1601782 | 4.35867 | 35155.045 | 99.41 |
| ^3B1 | 2 | 0.2727094 | 7.42080 | 59852.793 | 99.16 |
| ^3B1 | 3 | 0.4030056 | 10.96634 | 88449.504 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1776985 | 4.83542 | 39000.313 | 95.35 |
| ^1B2 | 2 | 0.2829581 | 7.69968 | 62102.119 | 95.89 |
| ^1B2 | 3 | 0.4492764 | 12.22543 | 98604.775 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1601782 | 4.35867 | 35155.045 | 99.41 |
| ^3B2 | 2 | 0.2727094 | 7.42080 | 59852.793 | 99.16 |
| ^3B2 | 3 | 0.4030056 | 10.96634 | 88449.504 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4363183 | 11.87283 | 95760.807 | 95.16 |
| ^1A2 | 2 | 0.6947758 | 18.90581 | 152485.662 | 0.25 |
| ^1A2 | 3 | 0.8307022 | 22.60456 | 182318.063 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4353012 | 11.84515 | 95537.572 | 99.35 |
| ^3A2 | 2 | 0.6940497 | 18.88605 | 152326.296 | 0.00 |
| ^3A2 | 3 | 0.8307022 | 22.60456 | 182318.066 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8667002527
2 ^1A1 -7.7573970728
3 ^1A1 -7.7233665082
1 ^3A1 -7.8866272079
2 ^3A1 -7.7907158096
3 ^3A1 -7.7230012713
1 ^1B1 -7.8294353841
2 ^1B1 -7.7241758101
3 ^1B1 -7.5578574665
1 ^3B1 -7.8469557111
2 ^3B1 -7.7344244910
3 ^3B1 -7.6041282861
1 ^1B2 -7.8294353841
2 ^1B2 -7.7241758101
3 ^1B2 -7.5578574665
1 ^3B2 -7.8469557111
2 ^3B2 -7.7344244910
3 ^3B2 -7.6041282861
1 ^1A2 -7.5708155400
2 ^1A2 -7.3123580821
3 ^1A2 -7.1764316596
1 ^3A2 -7.5718326718
2 ^3A2 -7.3130842067
3 ^3A2 -7.1764316443
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0071338849
Total CCSD energy: -8.0154345650
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1311145 | 3.56781 | 28776.305 | 90.79 |
| ^1A1 | 2 | 0.2405235 | 6.54498 | 52788.802 | 92.88 |
| ^1A1 | 3 | 0.2768161 | 7.53255 | 60754.122 | 91.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1174593 | 3.19623 | 25779.341 | 98.73 |
| ^3A1 | 2 | 0.2135273 | 5.81037 | 46863.828 | 98.55 |
| ^3A1 | 3 | 0.2764705 | 7.52315 | 60678.271 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1683904 | 4.58214 | 36957.419 | 90.27 |
| ^1B1 | 2 | 0.2741940 | 7.46120 | 60178.636 | 90.92 |
| ^1B1 | 3 | 0.4391808 | 11.95072 | 96389.049 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1543384 | 4.19976 | 33873.363 | 98.20 |
| ^3B1 | 2 | 0.2658877 | 7.23517 | 58355.598 | 97.90 |
| ^3B1 | 3 | 0.3965498 | 10.79067 | 87032.631 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1683904 | 4.58214 | 36957.419 | 90.27 |
| ^1B2 | 2 | 0.2741940 | 7.46120 | 60178.636 | 90.92 |
| ^1B2 | 3 | 0.4391808 | 11.95072 | 96389.049 | 91.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1543384 | 4.19976 | 33873.363 | 98.20 |
| ^3B2 | 2 | 0.2658877 | 7.23517 | 58355.598 | 97.90 |
| ^3B2 | 3 | 0.3965498 | 10.79067 | 87032.631 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4244520 | 11.54993 | 93156.443 | 89.26 |
| ^1A2 | 2 | 0.5882201 | 16.00628 | 129099.381 | 0.75 |
| ^1A2 | 3 | 0.6830673 | 18.58721 | 149915.944 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4251051 | 11.56770 | 93299.776 | 97.79 |
| ^3A2 | 2 | 0.5732959 | 15.60017 | 125823.904 | 0.00 |
| ^3A2 | 3 | 0.6880047 | 18.72156 | 150999.575 | 0.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8843200723
2 ^1A1 -7.7749110811
3 ^1A1 -7.7386184151
1 ^3A1 -7.8979752425
2 ^3A1 -7.8019072508
3 ^3A1 -7.7389640172
1 ^1B1 -7.8470441727
2 ^1B1 -7.7412405236
3 ^1B1 -7.5762537394
1 ^3B1 -7.8610961665
2 ^3B1 -7.7495468935
3 ^3B1 -7.6188847177
1 ^1B2 -7.8470441727
2 ^1B2 -7.7412405236
3 ^1B2 -7.5762537394
1 ^3B2 -7.8610961665
2 ^3B2 -7.7495468935
3 ^3B2 -7.6188847177
1 ^1A2 -7.5909825753
2 ^1A2 -7.4272144972
3 ^1A2 -7.3323672562
1 ^3A2 -7.5903295018
2 ^3A2 -7.4421386712
3 ^3A2 -7.3274298705
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0154345650
Total CC3 energy: -8.0154502069
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1310365 | 3.56568 | 28759.182 | 90.75 |
| ^1A1 | 2 | 0.2405138 | 6.54471 | 52786.667 | 92.86 |
| ^1A1 | 3 | 0.2767776 | 7.53150 | 60745.667 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1174688 | 3.19649 | 25781.423 | 98.73 |
| ^3A1 | 2 | 0.2135396 | 5.81071 | 46866.531 | 98.54 |
| ^3A1 | 3 | 0.2764316 | 7.52209 | 60669.713 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1683475 | 4.58097 | 36947.999 | 90.24 |
| ^1B1 | 2 | 0.2741377 | 7.45967 | 60166.268 | 90.89 |
| ^1B1 | 3 | 0.4391602 | 11.95016 | 96384.527 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1543132 | 4.19907 | 33867.825 | 98.19 |
| ^3B1 | 2 | 0.2658549 | 7.23428 | 58348.413 | 97.89 |
| ^3B1 | 3 | 0.3965266 | 10.79004 | 87027.538 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1683475 | 4.58097 | 36947.999 | 90.24 |
| ^1B2 | 2 | 0.2741377 | 7.45967 | 60166.268 | 90.89 |
| ^1B2 | 3 | 0.4391602 | 11.95016 | 96384.527 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1543132 | 4.19907 | 33867.825 | 98.19 |
| ^3B2 | 2 | 0.2658549 | 7.23428 | 58348.413 | 97.89 |
| ^3B2 | 3 | 0.3965266 | 10.79004 | 87027.538 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4244133 | 11.54887 | 93147.961 | 89.23 |
| ^1A2 | 2 | 0.5871831 | 15.97806 | 128871.792 | 0.76 |
| ^1A2 | 3 | 0.6820163 | 18.55861 | 149685.281 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4250895 | 11.56727 | 93296.354 | 97.78 |
| ^3A2 | 2 | 0.5722277 | 15.57111 | 125589.457 | 0.00 |
| ^3A2 | 3 | 0.6869608 | 18.69315 | 150770.462 | 0.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8844137290
2 ^1A1 -7.7749364537
3 ^1A1 -7.7386725814
1 ^3A1 -7.8979814010
2 ^3A1 -7.8019105787
3 ^3A1 -7.7390186525
1 ^1B1 -7.8471027334
2 ^1B1 -7.7413125178
3 ^1B1 -7.5762899862
1 ^3B1 -7.8611370408
2 ^3B1 -7.7495952722
3 ^3B1 -7.6189235656
1 ^1B2 -7.8471027334
2 ^1B2 -7.7413125178
3 ^1B2 -7.5762899862
1 ^3B2 -7.8611370408
2 ^3B2 -7.7495952722
3 ^3B2 -7.6189235656
1 ^1A2 -7.5910368637
2 ^1A2 -7.4282671115
3 ^1A2 -7.3334338757
1 ^3A2 -7.5903607351
2 ^3A2 -7.4432225333
3 ^3A2 -7.3284894289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 165.213 24.863
Date and time (Linux) : Wed Oct 9 17:21:02 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 45 seconds
Total wall time used in DALTON: 24.92 seconds
Date and time (Linux) : Wed Oct 9 17:21:02 2019
Host name : nazare070.cluster
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