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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-33.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 17:20:43 2019
Host name : nazare020.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 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.41449314 Isotope 1
1 : 0.00000000 0.00000000 2.88550686 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4144931411
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.687345 0.000000 1.000000 0.000000
IC 2.687345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 188058.84 MHz ( 6.272968 cm-1)
@ Nuclear repulsion energy : 0.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.64202744 4.17361717 13.92168836
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.481103 -0.577372 -0.171678 -0.073847
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:20:43 2019
Host name : nazare020.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 -7.93076522318 6.05D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.968439
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97774833259 1.56D-01 -4.70D-02 2 0 0 0
Virial theorem: -V/T = 1.999648
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98179157811 2.73D-02 -4.04D-03 2 0 0 0
Virial theorem: -V/T = 2.006331
@ MULPOP Li 0.23; H -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98203335986 4.43D-03 -2.42D-04 2 0 0 0
Virial theorem: -V/T = 2.006993
@ MULPOP Li 0.18; H -0.18;
-----------------------------------------------------------------------------
@ 5 -7.98204420005 1.30D-03 -1.08D-05 2 0 0 0
Virial theorem: -V/T = 2.006922
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 6 -7.98204545872 2.10D-04 -1.26D-06 2 0 0 0
Virial theorem: -V/T = 2.006900
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 7 -7.98204548306 1.33D-05 -2.43D-08 2 0 0 0
Virial theorem: -V/T = 2.006893
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 8 -7.98204548312 1.58D-06 -5.97D-11 2 0 0 0
Virial theorem: -V/T = 2.006893
@ MULPOP Li 0.17; H -0.17;
-----------------------------------------------------------------------------
@ 9 -7.98204548312 2.53D-07 -1.09D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982045483117 2.53D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.46211327 -0.29193513 -0.00122170 0.10151587 0.14860045
0.26907063 0.36300503 0.53384273 0.73034240 0.91122811
1.98857537
2 B1 0.04135138 0.17511184 0.36194639 1.76373878
3 B2 0.04135138 0.17511184 0.36194639 1.76373878
4 A2 0.36300503
E(LUMO) : -0.00122170 au (symmetry 1)
- E(HOMO) : -0.29193513 au (symmetry 1)
------------------------------------------
gap : 0.29071343 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982045483117
@ Nuclear repulsion: 0.909090909091
@ Electronic energy: -8.891136392208
@ Final gradient norm: 0.000000252705
Date and time (Linux) : Wed Oct 9 17:20:43 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9999 -0.0241 0.1284 -0.0121 -0.4384 -0.2802 -0.0000
2 Li :s 0.0011 0.2785 0.0555 0.0658 -1.4000 -0.8687 -0.0000
3 Li :s -0.0043 0.1273 -0.7965 0.6215 1.6987 0.4372 0.0000
4 Li :pz -0.0116 0.2446 0.2161 -0.3654 0.6874 -0.9108 -0.0000
5 Li :pz 0.0024 0.0227 0.4863 1.1406 -0.2315 0.2840 0.0000
6 Li :dxx -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 -0.5000
7 Li :dyy -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 0.5000
8 Li :dzz -0.0038 0.0248 -0.0220 0.0400 -0.0809 0.2636 -0.0000
9 H :s 0.0043 0.6517 0.1204 -0.1672 0.0230 0.1719 0.0000
10 H :s 0.0076 -0.0350 0.0201 -0.5280 -0.2928 0.5203 0.0000
11 H :pz -0.0016 -0.0107 0.0005 0.0066 0.0029 0.0159 0.0000
Orbital 8 9 10 11
1 Li :s 0.5993 -0.7645 -0.0792 0.5279
2 Li :s 1.5275 -3.5128 0.0487 1.5728
3 Li :s 0.2022 -0.4029 -0.2807 0.0269
4 Li :pz 1.8712 0.2948 0.0954 1.1172
5 Li :pz 0.0889 0.0010 -0.2766 -0.0766
6 Li :dxx -0.4221 1.0156 -0.1120 -0.3343
7 Li :dyy -0.4221 1.0156 -0.1120 -0.3343
8 Li :dzz 0.8683 1.1994 0.1636 0.1878
9 H :s 0.1238 -0.1425 -2.4278 0.1351
10 H :s -3.0591 -0.3060 2.5663 -1.6053
11 H :pz 0.0174 0.0401 0.0308 1.1547
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0935 -1.2680 0.1607 -0.1625
2 Li :px 0.9369 0.8747 -0.0578 0.0365
3 Li :dxz -0.0544 0.1246 0.9903 -0.2754
4 H :px 0.0067 -0.0102 0.0034 1.0449
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0935 -1.2680 0.1607 -0.1625
2 Li :py 0.9369 0.8747 -0.0578 0.0365
3 Li :dyz -0.0544 0.1246 0.9903 -0.2754
4 H :py 0.0067 -0.0102 0.0034 1.0449
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:20:43 2019
Host name : nazare020.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 : -8.0057952745097598
Iter. 1: Coupled cluster CC2 energy : -8.0057926465290450
Iter. 2: Coupled cluster CC2 energy : -8.0059610879754537
Iter. 3: Coupled cluster CC2 energy : -8.0059819606265883
Iter. 4: Coupled cluster CC2 energy : -8.0059775649704346
Iter. 5: Coupled cluster CC2 energy : -8.0059779953216488
Iter. 6: Coupled cluster CC2 energy : -8.0059780541751682
Iter. 7: Coupled cluster CC2 energy : -8.0059780492035912
CC2 energy converged to within 0.10D-07 is -8.005978049204
Final 2-norm of the CC vector function: 1.75474511D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total MP2 energy: -8.0057952745
Total CC2 energy: -8.0059780492
+--------------------------------------------+
! 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 0.1297965988 3.5319451196
2 0.2437426422 6.6325746865
3 0.2753288153 7.4920781760
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.876181450385479
@@ 1 2 -7.762235406956586
@@ 1 3 -7.730649233947103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6235 %
Double Excitation Contribution : 4.3765 %
||T1||/||T2|| : 4.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.943948 |
| 1 1 | 3 2 | 12 | | 0.215302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.108500 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.132783 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078647 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.063475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2323 %
Double Excitation Contribution : 2.7677 %
||T1||/||T2|| : 5.9271
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 | | 0.964935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.054689 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118993 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.045677 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.048425 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3106 %
Double Excitation Contribution : 4.6894 %
||T1||/||T2|| : 4.5083
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 | | -0.233678 |
| 1 1 | 3 2 | 12 | | 0.934665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.121292 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.126295 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082864 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.068420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043310
--------------------------
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 0.1081173400 2.9420224775
2 0.2073924833 5.6434365440
3 0.2754180753 7.4945070659
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897860709239474
@@ 1 2 -7.798585565950910
@@ 1 3 -7.730559973883198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.0011 % / 0.5151 %
||T1||/||T2|| : 13.8823
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 | | 0.897636 |
| 1 1 | 2 2 | 11 | | -0.345092 |
| 1 1 | 4 2 | 13 | | 0.202011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043097 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037573 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3599 %
Double Excitation Contribution (+/-): 0.0006 % / 0.6395 %
||T1||/||T2|| : 12.4587
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 | | 0.326972 |
| 1 1 | 2 2 | 11 | | 0.874461 |
| 1 1 | 3 2 | 12 | | 0.281390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061056 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.022057 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.019235 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9381 %
Double Excitation Contribution (+/-): 0.0011 % / 1.0609 %
||T1||/||T2|| : 9.6524
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 | | -0.253104 |
| 1 1 | 3 2 | 12 | | 0.934594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040441 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.042197 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.059750 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042604 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.034079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020610
*******************************************************************************
--------------------------
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 0.1670034311 4.5443945283
2 0.2721703168 7.4061310619
3 0.4391819673 11.9507492509
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838974618095223
@@ 2 2 -7.733807732368498
@@ 2 3 -7.566796081882845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9358 %
Double Excitation Contribution : 5.0642 %
||T1||/||T2|| : 4.3297
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 | | 0.915450 |
| 2 1 | 2 2 | 6 | | -0.328635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.109982 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.130611 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088731 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067582 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4633 %
Double Excitation Contribution : 4.5367 %
||T1||/||T2|| : 4.5872
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 | | 0.333650 |
| 2 1 | 2 2 | 6 | | 0.916411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.064441 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.098140 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.107224 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.100976 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.067421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042599
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 : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
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 | | 0.978341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.060552 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049456 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.071018 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.089390 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.089688 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
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 0.1525441708 4.1509380419
2 0.2651120047 7.2140646187
3 0.3955589310 10.7637060496
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853433878355468
@@ 2 2 -7.740866044499978
@@ 2 3 -7.610419118184321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3352 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6638 %
||T1||/||T2|| : 12.2234
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 | | 0.889467 |
| 2 1 | 2 2 | 6 | | -0.412161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035552 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.049779 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031748 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0933 %
Double Excitation Contribution (+/-): 0.0010 % / 0.9057 %
||T1||/||T2|| : 10.4544
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 | | 0.432933 |
| 2 1 | 2 2 | 6 | | 0.879670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027234 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037529 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020188 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.038343 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.048595 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.033472 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3077 %
Double Excitation Contribution (+/-): 0.0007 % / 0.6916 %
||T1||/||T2|| : 11.9766
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 | | -0.223806 |
| 2 1 | 3 2 | 7 | | -0.966612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021955 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019072 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.038895 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042850 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031707 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016641
*******************************************************************************
--------------------------
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 0.1670034311 4.5443945283
2 0.2721703168 7.4061310619
3 0.4391819673 11.9507492509
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838974618095224
@@ 3 2 -7.733807732368499
@@ 3 3 -7.566796081882846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9358 %
Double Excitation Contribution : 5.0642 %
||T1||/||T2|| : 4.3297
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 | | 0.915450 |
| 3 1 | 2 2 | 6 | | -0.328635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.109982 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.130611 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088731 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067582 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4633 %
Double Excitation Contribution : 4.5367 %
||T1||/||T2|| : 4.5872
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 | | 0.333650 |
| 3 1 | 2 2 | 6 | | 0.916411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.064441 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.098140 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.107224 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.100976 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.067421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042599
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 : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
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 | | 0.978341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.060552 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.049456 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.071018 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.089390 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.089688 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
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 0.1525441708 4.1509380419
2 0.2651120047 7.2140646187
3 0.3955589310 10.7637060496
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853433878355466
@@ 3 2 -7.740866044499978
@@ 3 3 -7.610419118184322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3352 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6638 %
||T1||/||T2|| : 12.2234
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 | | 0.889467 |
| 3 1 | 2 2 | 6 | | -0.412161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.035552 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.049779 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031748 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0933 %
Double Excitation Contribution (+/-): 0.0010 % / 0.9057 %
||T1||/||T2|| : 10.4544
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 | | 0.432933 |
| 3 1 | 2 2 | 6 | | 0.879670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027234 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037529 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020188 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.038343 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.048595 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.033472 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3077 %
Double Excitation Contribution (+/-): 0.0007 % / 0.6916 %
||T1||/||T2|| : 11.9766
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 | | -0.223806 |
| 3 1 | 3 2 | 7 | | -0.966612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021955 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019072 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.038895 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042850 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031707 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016641
*******************************************************************************
--------------------------
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 0.4264633868 11.6046590701
2 0.6674084469 18.1611076746
3 0.8003334909 21.7781821176
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.579514662386962
@@ 4 2 -7.338569602264840
@@ 4 3 -7.205644558279056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6802 %
Double Excitation Contribution : 5.3198 %
||T1||/||T2|| : 4.2187
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 | | 0.973037 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.060647 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.050732 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.101776 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.112744 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.107697 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.068628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.194608
Printed all double excitations greater than 0.046129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3105 %
Double Excitation Contribution : 99.6895 %
||T1||/||T2|| : 0.0558
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 | | 0.055722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011144
Printed all double excitations greater than 0.199689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707110 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707104 |
+=============================================================================+
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 0.4265624244 11.6073540212
2 0.6665730304 18.1383748346
3 0.8003341254 21.7781993815
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.579415624754826
@@ 4 2 -7.339405018790093
@@ 4 3 -7.205643923842642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2644 %
Double Excitation Contribution (+/-): 0.0006 % / 0.7350 %
||T1||/||T2|| : 11.6167
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 | | 0.996315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.041232 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.050827 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.041372 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 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 : 21.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0006 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9994 %
||T1||/||T2|| : 0.0025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.002481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000496
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0059780492035912
Iter. 1: Coupled cluster CCSD energy : -8.0116317632935949
Iter. 2: Coupled cluster CCSD energy : -8.0140531692464183
Iter. 3: Coupled cluster CCSD energy : -8.0142525176471313
Iter. 4: Coupled cluster CCSD energy : -8.0143627514345610
Iter. 5: Coupled cluster CCSD energy : -8.0143511430207912
Iter. 6: Coupled cluster CCSD energy : -8.0143523241286250
Iter. 7: Coupled cluster CCSD energy : -8.0143558502173615
Iter. 8: Coupled cluster CCSD energy : -8.0143565616008896
Iter. 9: Coupled cluster CCSD energy : -8.0143564804493259
Iter. 10: Coupled cluster CCSD energy : -8.0143564530528018
Iter. 11: Coupled cluster CCSD energy : -8.0143564572890416
CCSD energy converged to within 0.10D-07 is -8.014356457289
Final 2-norm of the CC vector function: 5.57007825D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0059780492
Total CCSD energy: -8.0143564573
+--------------------------------------------+
! 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 0.1199866128 3.2650018205
2 0.2341576529 6.3717538600
3 0.2678553223 7.2887140887
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894369844505304
@@ 1 2 -7.780198804342375
@@ 1 3 -7.746501134955079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7632 %
Double Excitation Contribution : 10.2368 %
||T1||/||T2|| : 2.9612
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 | | 0.910685 |
| 1 1 | 3 2 | 12 | | 0.214558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134183 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.195818 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148772 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189487
Printed all double excitations greater than 0.063990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3760 %
Double Excitation Contribution : 7.6240 %
||T1||/||T2|| : 3.4809
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 | | 0.933970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100789 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.177922 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056399 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107373 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192225
Printed all double excitations greater than 0.055223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4428 %
Double Excitation Contribution : 9.5572 %
||T1||/||T2|| : 3.0762
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 | | -0.242660 |
| 1 1 | 3 2 | 12 | | 0.903725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.140726 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173419 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144549 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061829
--------------------------
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 0.1051448298 2.8611363605
2 0.2047181559 5.5706643962
3 0.2673863313 7.2759521929
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909211627521590
@@ 1 2 -7.809638301341447
@@ 1 3 -7.746970126011211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.0016 % / 1.3337 %
||T1||/||T2|| : 8.5957
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 | | 0.906603 |
| 1 1 | 2 2 | 11 | | -0.314790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063591 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060973 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4322 %
Double Excitation Contribution (+/-): 0.0006 % / 1.5671 %
||T1||/||T2|| : 7.9237
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 | | 0.263778 |
| 1 1 | 2 2 | 11 | | 0.891337 |
| 1 1 | 3 2 | 12 | | 0.278856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087190 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032397 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026019 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040999 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4554 %
Double Excitation Contribution (+/-): 0.0015 % / 2.5431 %
||T1||/||T2|| : 6.1886
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 | | -0.257850 |
| 1 1 | 2 2 | 11 | | -0.199075 |
| 1 1 | 3 2 | 12 | | 0.928174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043600 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063901 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089587 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073841 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031903
*******************************************************************************
--------------------------
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 0.1571085791 4.2751419084
2 0.2626397762 7.1467918596
3 0.4276477740 11.6368878851
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857247878193667
@@ 2 2 -7.751716681065190
@@ 2 3 -7.586708683278746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2529 %
Double Excitation Contribution : 10.7471 %
||T1||/||T2|| : 2.8818
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 | | 0.878751 |
| 2 1 | 2 2 | 6 | | -0.340770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.135801 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177193 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142465 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129539 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068355 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8700 %
Double Excitation Contribution : 10.1300 %
||T1||/||T2|| : 2.9785
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 | | 0.355678 |
| 2 1 | 2 2 | 6 | | 0.876411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077163 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136006 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.161834 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160100 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9028 %
Double Excitation Contribution : 10.0972 %
||T1||/||T2|| : 2.9839
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 | | 0.942972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128239 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.169960 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172487 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.144985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189634
Printed all double excitations greater than 0.063552
*******************************************************************************
--------------------------
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 0.1456655782 3.9637620147
2 0.2572018064 6.9988171745
3 0.3885600498 10.5732568029
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868690879082974
@@ 2 2 -7.757154650848771
@@ 2 3 -7.625796407519451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9085 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0900 %
||T1||/||T2|| : 6.8420
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 | | 0.883107 |
| 2 1 | 2 2 | 6 | | -0.413282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059074 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079352 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.061959 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060206 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031057 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6064 %
Double Excitation Contribution (+/-): 0.0014 % / 2.3921 %
||T1||/||T2|| : 6.3858
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 | | 0.432342 |
| 2 1 | 2 2 | 6 | | 0.874255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031868 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045717 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033899 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061815 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080313 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065892 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8826 %
Double Excitation Contribution (+/-): 0.0008 % / 2.1165 %
||T1||/||T2|| : 6.7992
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 | | -0.966763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031005 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029724 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068058 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077199 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.060980 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029102
*******************************************************************************
--------------------------
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 0.1571085791 4.2751419084
2 0.2626397762 7.1467918596
3 0.4276477740 11.6368878851
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857247878193667
@@ 3 2 -7.751716681065190
@@ 3 3 -7.586708683278745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2529 %
Double Excitation Contribution : 10.7471 %
||T1||/||T2|| : 2.8818
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 | | 0.878751 |
| 3 1 | 2 2 | 6 | | -0.340770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.135801 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177193 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142465 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129539 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068355 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8700 %
Double Excitation Contribution : 10.1300 %
||T1||/||T2|| : 2.9785
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 | | 0.355678 |
| 3 1 | 2 2 | 6 | | 0.876411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077163 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136006 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.161834 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160100 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189600
Printed all double excitations greater than 0.063655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9028 %
Double Excitation Contribution : 10.0972 %
||T1||/||T2|| : 2.9839
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 | | 0.942972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128239 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.169960 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172487 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.144985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189634
Printed all double excitations greater than 0.063552
*******************************************************************************
--------------------------
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 0.1456655782 3.9637620147
2 0.2572018064 6.9988171745
3 0.3885600498 10.5732568029
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868690879082974
@@ 3 2 -7.757154650848772
@@ 3 3 -7.625796407519451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9085 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0900 %
||T1||/||T2|| : 6.8420
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 | | 0.883107 |
| 3 1 | 2 2 | 6 | | -0.413282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059074 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079352 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.061959 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060206 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031057 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6064 %
Double Excitation Contribution (+/-): 0.0014 % / 2.3921 %
||T1||/||T2|| : 6.3858
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 | | 0.432342 |
| 3 1 | 2 2 | 6 | | 0.874255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031868 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045717 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033899 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061815 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080313 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065892 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8826 %
Double Excitation Contribution (+/-): 0.0008 % / 2.1165 %
||T1||/||T2|| : 6.7992
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 | | -0.966763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031005 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029724 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068058 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077199 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.060980 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029102
*******************************************************************************
--------------------------
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 0.4147327229 11.2854514673
2 0.5713544700 15.5473460044
3 0.6640149564 18.0687660995
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599623734386433
@@ 4 2 -7.443001987246575
@@ 4 3 -7.350341500899179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6870 %
Double Excitation Contribution : 11.3130 %
||T1||/||T2|| : 2.7999
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 | | 0.941737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136020 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173508 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.154904 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.188348
Printed all double excitations greater than 0.067269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4148 %
Double Excitation Contribution : 99.5852 %
||T1||/||T2|| : 0.0645
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 | | -0.064404 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644452 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405610 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266704 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405610 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.012881
Printed all double excitations greater than 0.199585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0688 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 | 0.632151 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.298387 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632152 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.298387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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 0.4151754101 11.2974975987
2 0.5589532913 15.2098927661
3 0.6689058041 18.2018528354
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599181047193008
@@ 4 2 -7.455403165948618
@@ 4 3 -7.345450653198702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4634 %
Double Excitation Contribution (+/-): 0.0008 % / 2.5359 %
||T1||/||T2|| : 6.1986
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 | | 0.987235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072226 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091483 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080701 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0025 % / 99.9975 %
||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 | 0.648664 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411509 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283766 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411510 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
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 : 18.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1218 %
Double Excitation Contribution (+/-): 0.0012 % / 99.8770 %
||T1||/||T2|| : 0.0349
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 | | 0.034893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630288 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295775 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630270 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.006979
Printed all double excitations greater than 0.199878
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 : -8.0143564572890416
Iter. 1: Coupled cluster CC3 energy : -8.0143672504116168
Iter. 2: Coupled cluster CC3 energy : -8.0143693641218530
Iter. 3: Coupled cluster CC3 energy : -8.0143704093475758
Iter. 4: Coupled cluster CC3 energy : -8.0143709404015979
Iter. 5: Coupled cluster CC3 energy : -8.0143710207760392
Iter. 6: Coupled cluster CC3 energy : -8.0143709871724536
Iter. 7: Coupled cluster CC3 energy : -8.0143709840643513
CC3 energy converged to within 0.10D-07 is -8.014370984064
Final 2-norm of the CC vector function: 4.34579404D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0143564573
Total CC3 energy: -8.0143709841
+--------------------------------------------+
! 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= 0.267855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1198954274 3.2625205392
2 0.2341404176 6.3712848617
3 0.2678056390 7.2873621367
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894475556693449
@@ 1 2 -7.780230566490309
@@ 1 3 -7.746565345053607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7229 %
Double Excitation Contribution : 10.2771 %
||T1||/||T2|| : 2.9547
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 | | 0.910403 |
| 1 1 | 3 2 | 12 | | 0.214670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3606 %
Double Excitation Contribution : 7.6394 %
||T1||/||T2|| : 3.4771
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 | | 0.933907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4127 %
Double Excitation Contribution : 9.5873 %
||T1||/||T2|| : 3.0709
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 | | -0.242891 |
| 1 1 | 3 2 | 12 | | 0.903618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.141060 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173749 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144776 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.131019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190171
Printed all double excitations greater than 0.061927
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= 0.267806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119895 3.262521
2 0.234140 6.371285
3 0.267806 7.287362
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 -7.746565344314281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7229 %
Double Excitation Contribution : 10.2771 %
||T1||/||T2|| : 2.9547
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 | | 0.910403 |
| 1 1 | 3 2 | 12 | | 0.214670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3606 %
Double Excitation Contribution : 7.6394 %
||T1||/||T2|| : 3.4771
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 | | 0.933907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4127 %
Double Excitation Contribution : 9.5873 %
||T1||/||T2|| : 3.0709
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 | | -0.242891 |
| 1 1 | 3 2 | 12 | | 0.903618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.141060 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.173749 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.144776 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.131019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190171
Printed all double excitations greater than 0.061927
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= 0.234140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119896 3.262539
2 0.234140 6.371286
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 -7.780230516581826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7229 %
Double Excitation Contribution : 10.2771 %
||T1||/||T2|| : 2.9547
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 | | 0.910403 |
| 1 1 | 3 2 | 12 | | 0.214671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3606 %
Double Excitation Contribution : 7.6394 %
||T1||/||T2|| : 3.4771
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 | | 0.933907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.100978 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.178149 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.056329 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.107501 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.115657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055279
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119898 3.262600
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 -7.894472647293989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7229 %
Double Excitation Contribution : 10.2771 %
||T1||/||T2|| : 2.9547
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 | | 0.910403 |
| 1 1 | 3 2 | 12 | | 0.214671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.134544 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.196244 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.148999 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.125652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189444
Printed all double excitations greater than 0.064116
--------------------------
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= 0.267386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1051396301 2.8609948694
2 0.2047174174 5.5706442982
3 0.2673396150 7.2746809790
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909231353999322
@@ 1 2 -7.809653566704844
@@ 1 3 -7.747031369037963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.0017 % / 1.3381 %
||T1||/||T2|| : 8.5812
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 | | 0.906629 |
| 1 1 | 2 2 | 11 | | -0.314657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5708 %
||T1||/||T2|| : 7.9141
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 | | 0.263586 |
| 1 1 | 2 2 | 11 | | 0.891309 |
| 1 1 | 3 2 | 12 | | 0.278944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4454 %
Double Excitation Contribution (+/-): 0.0016 % / 2.5531 %
||T1||/||T2|| : 6.1761
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 | | -0.257837 |
| 1 1 | 2 2 | 11 | | -0.199704 |
| 1 1 | 3 2 | 12 | | 0.928114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043677 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064110 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089771 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073981 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031967
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= 0.267340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105140 2.860995
2 0.204717 5.570644
3 0.267340 7.274681
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 -7.747031369139590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.0017 % / 1.3381 %
||T1||/||T2|| : 8.5812
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 | | 0.906629 |
| 1 1 | 2 2 | 11 | | -0.314657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5708 %
||T1||/||T2|| : 7.9141
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 | | 0.263586 |
| 1 1 | 2 2 | 11 | | 0.891309 |
| 1 1 | 3 2 | 12 | | 0.278944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4454 %
Double Excitation Contribution (+/-): 0.0016 % / 2.5531 %
||T1||/||T2|| : 6.1761
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 | | -0.257837 |
| 1 1 | 2 2 | 11 | | -0.199704 |
| 1 1 | 3 2 | 12 | | 0.928114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043677 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064110 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.089771 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.073981 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.066715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031967
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= 0.204717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105139 2.860987
2 0.204717 5.570639
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 -7.809653767994911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.0017 % / 1.3381 %
||T1||/||T2|| : 8.5812
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 | | 0.906629 |
| 1 1 | 2 2 | 11 | | -0.314657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.0007 % / 1.5708 %
||T1||/||T2|| : 7.9141
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 | | 0.263585 |
| 1 1 | 2 2 | 11 | | 0.891309 |
| 1 1 | 3 2 | 12 | | 0.278944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.087337 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.032451 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026017 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.040998 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.053356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025072
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105139 2.860976
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.909232059986716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.0017 % / 1.3381 %
||T1||/||T2|| : 8.5812
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 | | 0.906629 |
| 1 1 | 2 2 | 11 | | -0.314657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063715 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061088 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
*******************************************************************************
--------------------------
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= 0.427648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1570512178 4.2735810277
2 0.2625690015 7.1448659824
3 0.4276160798 11.6360254428
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857319766283490
@@ 2 2 -7.751801982528564
@@ 2 3 -7.586754904226730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878455 |
| 2 1 | 2 2 | 6 | | -0.341072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution : 10.1559 %
||T1||/||T2|| : 2.9743
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 | | 0.356039 |
| 2 1 | 2 2 | 6 | | 0.876119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8792 %
Double Excitation Contribution : 10.1208 %
||T1||/||T2|| : 2.9800
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 | | 0.942862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189609
Printed all double excitations greater than 0.063626
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= 0.427616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157051 4.273581
2 0.262569 7.144866
3 0.427616 11.636025
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 -7.586754903897140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878455 |
| 2 1 | 2 2 | 6 | | -0.341072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution : 10.1559 %
||T1||/||T2|| : 2.9743
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 | | 0.356039 |
| 2 1 | 2 2 | 6 | | 0.876119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8792 %
Double Excitation Contribution : 10.1208 %
||T1||/||T2|| : 2.9800
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 | | 0.942862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189609
Printed all double excitations greater than 0.063626
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= 0.262569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157054 4.273655
2 0.262572 7.144946
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.751799041313120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878460 |
| 2 1 | 2 2 | 6 | | -0.341059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8440 %
Double Excitation Contribution : 10.1560 %
||T1||/||T2|| : 2.9743
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 | | 0.356026 |
| 2 1 | 2 2 | 6 | | 0.876125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077325 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136290 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162060 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160242 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157056 4.273700
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.857315408188566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878460 |
| 2 1 | 2 2 | 6 | | -0.341059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
*******************************************************************************
--------------------------
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= 0.388560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1456355362 3.9629445314
2 0.2571564082 6.9975818269
3 0.3885274669 10.5723701786
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868735447819892
@@ 2 2 -7.757214575816159
@@ 2 3 -7.625843517140479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882964 |
| 2 1 | 2 2 | 6 | | -0.413527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432552 |
| 2 1 | 2 2 | 6 | | 0.874134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.0009 % / 2.1241 %
||T1||/||T2|| : 6.7867
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 | | -0.966769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.388527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962945
2 0.257156 6.997582
3 0.388527 10.572370
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 -7.625843517202612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882964 |
| 2 1 | 2 2 | 6 | | -0.413527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432552 |
| 2 1 | 2 2 | 6 | | 0.874134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.0009 % / 2.1241 %
||T1||/||T2|| : 6.7867
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 | | -0.966769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.257156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145635 3.962943
2 0.257157 6.997585
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 -7.757214462658857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882967 |
| 2 1 | 2 2 | 6 | | -0.413521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031138 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432545 |
| 2 1 | 2 2 | 6 | | 0.874137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033920 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145633 3.962866
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.868738329215746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9025 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0960 %
||T1||/||T2|| : 6.8320
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 | | 0.882965 |
| 2 1 | 2 2 | 6 | | -0.413520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059210 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079457 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062038 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060219 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028965
*******************************************************************************
--------------------------
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= 0.427648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1570512178 4.2735810277
2 0.2625690015 7.1448659824
3 0.4276160798 11.6360254428
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857319766283490
@@ 3 2 -7.751801982528564
@@ 3 3 -7.586754904226731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878455 |
| 3 1 | 2 2 | 6 | | -0.341072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution : 10.1559 %
||T1||/||T2|| : 2.9743
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 | | 0.356039 |
| 3 1 | 2 2 | 6 | | 0.876119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8792 %
Double Excitation Contribution : 10.1208 %
||T1||/||T2|| : 2.9800
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 | | 0.942862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189609
Printed all double excitations greater than 0.063626
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= 0.427616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157051 4.273581
2 0.262569 7.144866
3 0.427616 11.636025
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 -7.586754903897140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878455 |
| 3 1 | 2 2 | 6 | | -0.341072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136121 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177418 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142643 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129568 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068548 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8441 %
Double Excitation Contribution : 10.1559 %
||T1||/||T2|| : 2.9743
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 | | 0.356039 |
| 3 1 | 2 2 | 6 | | 0.876119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077328 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136289 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162059 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160240 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8792 %
Double Excitation Contribution : 10.1208 %
||T1||/||T2|| : 2.9800
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 | | 0.942862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.128477 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.170165 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.172676 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.145020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.189609
Printed all double excitations greater than 0.063626
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= 0.262569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157054 4.273655
2 0.262572 7.144946
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.751799041313120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878460 |
| 3 1 | 2 2 | 6 | | -0.341059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8440 %
Double Excitation Contribution : 10.1560 %
||T1||/||T2|| : 2.9743
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 | | 0.356026 |
| 3 1 | 2 2 | 6 | | 0.876125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077325 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.136290 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.162060 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.160242 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.189572
Printed all double excitations greater than 0.063737
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157056 4.273700
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.857315408188566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.878460 |
| 3 1 | 2 2 | 6 | | -0.341059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.136122 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.177419 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.142644 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.129569 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.068546 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.077385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
*******************************************************************************
--------------------------
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= 0.388560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1456355362 3.9629445314
2 0.2571564082 6.9975818269
3 0.3885274669 10.5723701786
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868735447819891
@@ 3 2 -7.757214575816159
@@ 3 3 -7.625843517140479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882964 |
| 3 1 | 2 2 | 6 | | -0.413527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432552 |
| 3 1 | 2 2 | 6 | | 0.874134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.0009 % / 2.1241 %
||T1||/||T2|| : 6.7867
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 | | -0.966769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.388527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145636 3.962945
2 0.257156 6.997582
3 0.388527 10.572370
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 -7.625843517202612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882964 |
| 3 1 | 2 2 | 6 | | -0.413527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432552 |
| 3 1 | 2 2 | 6 | | 0.874134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033921 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8750 %
Double Excitation Contribution (+/-): 0.0009 % / 2.1241 %
||T1||/||T2|| : 6.7867
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 | | -0.966769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031117 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029794 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.068243 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.077313 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.061031 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.257156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145635 3.962943
2 0.257157 6.997585
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 -7.757214462658857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0954 %
||T1||/||T2|| : 6.8329
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 | | 0.882967 |
| 3 1 | 2 2 | 6 | | -0.413521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059202 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079451 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062022 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060210 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031138 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5995 %
Double Excitation Contribution (+/-): 0.0015 % / 2.3991 %
||T1||/||T2|| : 6.3763
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 | | 0.432545 |
| 3 1 | 2 2 | 6 | | 0.874137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031979 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045823 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033920 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.061980 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.080411 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.065977 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197585
Printed all double excitations greater than 0.030987
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145633 3.962866
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.868738329215746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9025 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0960 %
||T1||/||T2|| : 6.8320
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 | | 0.882965 |
| 3 1 | 2 2 | 6 | | -0.413520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.059210 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.079457 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.062038 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060219 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031139 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028965
*******************************************************************************
--------------------------
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= 0.664015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146854414 11.2841648723
2 0.5705424990 15.5252511491
3 0.6632160147 18.0470257909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599685542660057
@@ 4 2 -7.443828485038090
@@ 4 3 -7.351154969340407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6558 %
Double Excitation Contribution : 11.3442 %
||T1||/||T2|| : 2.7955
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 | | 0.941572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136273 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173694 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155018 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.188314
Printed all double excitations greater than 0.067362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4187 %
Double Excitation Contribution : 99.5813 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.064705 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644841 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405833 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405833 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.012941
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0470 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 | 0.632581 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297586 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632581 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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= 0.663216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414685 11.284165
2 0.570543 15.525257
3 0.663216 18.047031
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 -7.351154774673184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6558 %
Double Excitation Contribution : 11.3442 %
||T1||/||T2|| : 2.7955
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 | | 0.941572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136273 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173694 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155018 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.188314
Printed all double excitations greater than 0.067362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4187 %
Double Excitation Contribution : 99.5813 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.064704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644841 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405833 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405833 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.012941
Printed all double excitations greater than 0.199581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0470 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 | 0.632581 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.297586 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632581 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.297586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
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= 0.570543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414687 11.284204
2 0.570565 15.525872
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.443805654181423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6560 %
Double Excitation Contribution : 11.3440 %
||T1||/||T2|| : 2.7956
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 | | 0.941572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136275 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173696 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155020 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.188315
Printed all double excitations greater than 0.067362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4185 %
Double Excitation Contribution : 99.5815 %
||T1||/||T2|| : 0.0648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.064695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.644842 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.405834 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266000 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.405834 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.012939
Printed all double excitations greater than 0.199581
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414689 11.284265
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 -7.599681861272805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6560 %
Double Excitation Contribution : 11.3440 %
||T1||/||T2|| : 2.7956
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 | | 0.941572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.136275 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.173696 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.155020 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.133030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.188315
Printed all double excitations greater than 0.067362
*******************************************************************************
--------------------------
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= 0.668906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4151511869 11.2968384510
2 0.5580899762 15.1864007660
3 0.6681147922 18.1803283076
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599219797198420
@@ 4 2 -7.456281007868568
@@ 4 3 -7.346256191837835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4564 %
Double Excitation Contribution (+/-): 0.0008 % / 2.5428 %
||T1||/||T2|| : 6.1899
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 | | 0.987200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0025 % / 99.9975 %
||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 | 0.648927 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
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 : 18.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1216 %
Double Excitation Contribution (+/-): 0.0012 % / 99.8772 %
||T1||/||T2|| : 0.0349
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 | | 0.034878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630719 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.294974 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630718 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.294973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.006976
Printed all double excitations greater than 0.199878
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= 0.668115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415151 11.296838
2 0.558090 15.186407
3 0.668115 18.180333
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 -7.346256001189093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4564 %
Double Excitation Contribution (+/-): 0.0008 % / 2.5428 %
||T1||/||T2|| : 6.1899
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 | | 0.987200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0025 % / 99.9975 %
||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 | 0.648927 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
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 : 18.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1216 %
Double Excitation Contribution (+/-): 0.0012 % / 99.8772 %
||T1||/||T2|| : 0.0349
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 | | 0.034878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.630719 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.294974 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.630718 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.294973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.006976
Printed all double excitations greater than 0.199878
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= 0.558090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415151 11.296829
2 0.558119 15.187185
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.456252172176256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4564 %
Double Excitation Contribution (+/-): 0.0008 % / 2.5428 %
||T1||/||T2|| : 6.1899
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 | | 0.987200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0025 % / 99.9975 %
||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 | 0.648927 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.411828 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283014 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.411827 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
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= 0.415151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415150 11.296818
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.599220565157230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4564 %
Double Excitation Contribution (+/-): 0.0008 % / 2.5428 %
||T1||/||T2|| : 6.1899
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 | | 0.987200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.072395 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.091593 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.080825 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031897
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9820454831
Total MP2 energy: -8.0057952745
Total CC2 energy: -8.0059780492
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1297966 | 3.53195 | 28487.060 | 95.62 |
| ^1A1 | 2 | 0.2437426 | 6.63257 | 53495.326 | 97.23 |
| ^1A1 | 3 | 0.2753288 | 7.49208 | 60427.690 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1081173 | 2.94202 | 23729.013 | 99.48 |
| ^3A1 | 2 | 0.2073925 | 5.64344 | 45517.388 | 99.36 |
| ^3A1 | 3 | 0.2754181 | 7.49451 | 60447.280 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1670034 | 4.54439 | 36653.016 | 94.94 |
| ^1B1 | 2 | 0.2721703 | 7.40613 | 59734.479 | 95.46 |
| ^1B1 | 3 | 0.4391820 | 11.95075 | 96389.299 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1525442 | 4.15094 | 33479.575 | 99.34 |
| ^3B1 | 2 | 0.2651120 | 7.21406 | 58185.359 | 99.09 |
| ^3B1 | 3 | 0.3955589 | 10.76371 | 86815.150 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1670034 | 4.54439 | 36653.016 | 94.94 |
| ^1B2 | 2 | 0.2721703 | 7.40613 | 59734.479 | 95.46 |
| ^1B2 | 3 | 0.4391820 | 11.95075 | 96389.299 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1525442 | 4.15094 | 33479.575 | 99.34 |
| ^3B2 | 2 | 0.2651120 | 7.21406 | 58185.359 | 99.09 |
| ^3B2 | 3 | 0.3955589 | 10.76371 | 86815.150 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4264634 | 11.60466 | 93597.894 | 94.68 |
| ^1A2 | 2 | 0.6674084 | 18.16111 | 146479.222 | 0.31 |
| ^1A2 | 3 | 0.8003335 | 21.77818 | 175652.896 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4265624 | 11.60735 | 93619.630 | 99.26 |
| ^3A2 | 2 | 0.6665730 | 18.13837 | 146295.869 | 0.00 |
| ^3A2 | 3 | 0.8003341 | 21.77820 | 175653.036 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8761814504
2 ^1A1 -7.7622354070
3 ^1A1 -7.7306492339
1 ^3A1 -7.8978607092
2 ^3A1 -7.7985855660
3 ^3A1 -7.7305599739
1 ^1B1 -7.8389746181
2 ^1B1 -7.7338077324
3 ^1B1 -7.5667960819
1 ^3B1 -7.8534338784
2 ^3B1 -7.7408660445
3 ^3B1 -7.6104191182
1 ^1B2 -7.8389746181
2 ^1B2 -7.7338077324
3 ^1B2 -7.5667960819
1 ^3B2 -7.8534338784
2 ^3B2 -7.7408660445
3 ^3B2 -7.6104191182
1 ^1A2 -7.5795146624
2 ^1A2 -7.3385696023
3 ^1A2 -7.2056445583
1 ^3A2 -7.5794156248
2 ^3A2 -7.3394050188
3 ^3A2 -7.2056439238
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0059780492
Total CCSD energy: -8.0143564573
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1199866 | 3.26500 | 26334.017 | 89.76 |
| ^1A1 | 2 | 0.2341577 | 6.37175 | 51391.664 | 92.38 |
| ^1A1 | 3 | 0.2678553 | 7.28871 | 58787.448 | 90.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1051448 | 2.86114 | 23076.623 | 98.66 |
| ^3A1 | 2 | 0.2047182 | 5.57066 | 44930.441 | 98.43 |
| ^3A1 | 3 | 0.2673863 | 7.27595 | 58684.516 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1571086 | 4.27514 | 34481.347 | 89.25 |
| ^1B1 | 2 | 0.2626398 | 7.14679 | 57642.768 | 89.87 |
| ^1B1 | 3 | 0.4276478 | 11.63689 | 93857.837 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1456656 | 3.96376 | 31969.899 | 97.91 |
| ^3B1 | 2 | 0.2572018 | 6.99882 | 56449.271 | 97.61 |
| ^3B1 | 3 | 0.3885600 | 10.57326 | 85279.073 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1571086 | 4.27514 | 34481.347 | 89.25 |
| ^1B2 | 2 | 0.2626398 | 7.14679 | 57642.768 | 89.87 |
| ^1B2 | 3 | 0.4276478 | 11.63689 | 93857.837 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1456656 | 3.96376 | 31969.899 | 97.91 |
| ^3B2 | 2 | 0.2572018 | 6.99882 | 56449.271 | 97.61 |
| ^3B2 | 3 | 0.3885600 | 10.57326 | 85279.073 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4147327 | 11.28545 | 91023.311 | 88.69 |
| ^1A2 | 2 | 0.5713545 | 15.54735 | 125397.811 | 0.41 |
| ^1A2 | 3 | 0.6640150 | 18.06877 | 145734.436 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4151754 | 11.29750 | 91120.469 | 97.46 |
| ^3A2 | 2 | 0.5589533 | 15.20989 | 122676.066 | 0.00 |
| ^3A2 | 3 | 0.6689058 | 18.20185 | 146807.853 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8943698445
2 ^1A1 -7.7801988043
3 ^1A1 -7.7465011350
1 ^3A1 -7.9092116275
2 ^3A1 -7.8096383013
3 ^3A1 -7.7469701260
1 ^1B1 -7.8572478782
2 ^1B1 -7.7517166811
3 ^1B1 -7.5867086833
1 ^3B1 -7.8686908791
2 ^3B1 -7.7571546508
3 ^3B1 -7.6257964075
1 ^1B2 -7.8572478782
2 ^1B2 -7.7517166811
3 ^1B2 -7.5867086833
1 ^3B2 -7.8686908791
2 ^3B2 -7.7571546508
3 ^3B2 -7.6257964075
1 ^1A2 -7.5996237344
2 ^1A2 -7.4430019872
3 ^1A2 -7.3503415009
1 ^3A2 -7.5991810472
2 ^3A2 -7.4554031659
3 ^3A2 -7.3454506532
Total SCF energy: -7.9820454831
Total RSTAR energy: -8.0143564573
Total CC3 energy: -8.0143709841
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1198983 | 3.26260 | 26314.643 | 89.72 |
| ^1A1 | 2 | 0.2341405 | 6.37129 | 51387.892 | 92.36 |
| ^1A1 | 3 | 0.2678056 | 7.28736 | 58776.544 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1051389 | 2.86098 | 23075.326 | 98.66 |
| ^3A1 | 2 | 0.2047172 | 5.57064 | 44930.235 | 98.43 |
| ^3A1 | 3 | 0.2673396 | 7.27468 | 58674.263 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1570556 | 4.27370 | 34469.714 | 89.22 |
| ^1B1 | 2 | 0.2625719 | 7.14495 | 57627.880 | 89.84 |
| ^1B1 | 3 | 0.4276161 | 11.63603 | 93850.881 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1456327 | 3.96287 | 31962.673 | 97.90 |
| ^3B1 | 2 | 0.2571565 | 6.99758 | 56439.332 | 97.60 |
| ^3B1 | 3 | 0.3885275 | 10.57237 | 85271.922 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1570556 | 4.27370 | 34469.714 | 89.22 |
| ^1B2 | 2 | 0.2625719 | 7.14495 | 57627.880 | 89.84 |
| ^1B2 | 3 | 0.4276161 | 11.63603 | 93850.881 | 89.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1456327 | 3.96287 | 31962.673 | 97.90 |
| ^3B2 | 2 | 0.2571565 | 6.99758 | 56439.332 | 97.60 |
| ^3B2 | 3 | 0.3885275 | 10.57237 | 85271.922 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4146891 | 11.28427 | 91013.742 | 88.66 |
| ^1A2 | 2 | 0.5705653 | 15.52587 | 125224.614 | 0.42 |
| ^1A2 | 3 | 0.6632162 | 18.04703 | 145559.132 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4151504 | 11.29682 | 91114.984 | 97.46 |
| ^3A2 | 2 | 0.5581188 | 15.18719 | 122492.919 | 0.00 |
| ^3A2 | 3 | 0.6681150 | 18.18033 | 146634.288 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8944726473
2 ^1A1 -7.7802305166
3 ^1A1 -7.7465653443
1 ^3A1 -7.9092320600
2 ^3A1 -7.8096537680
3 ^3A1 -7.7470313691
1 ^1B1 -7.8573154082
2 ^1B1 -7.7517990413
3 ^1B1 -7.5867549039
1 ^3B1 -7.8687383292
2 ^3B1 -7.7572144627
3 ^3B1 -7.6258435172
1 ^1B2 -7.8573154082
2 ^1B2 -7.7517990413
3 ^1B2 -7.5867549039
1 ^3B2 -7.8687383292
2 ^3B2 -7.7572144627
3 ^3B2 -7.6258435172
1 ^1A2 -7.5996818613
2 ^1A2 -7.4438056542
3 ^1A2 -7.3511547747
1 ^3A2 -7.5992205652
2 ^3A2 -7.4562521722
3 ^3A2 -7.3462560012
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 184.513 29.667
Date and time (Linux) : Wed Oct 9 17:21:13 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 minutes 5 seconds
Total wall time used in DALTON: 29.71 seconds
Date and time (Linux) : Wed Oct 9 17:21:13 2019
Host name : nazare020.cluster
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