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BSE-PES/Data/diatomics/LIH/TZ/lih_lih-17.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:22:14 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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-pVTZ
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 1.700
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 4.0000 65 50
----------------------------------------------------------------------
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 -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
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 0.84589292 2.15004521 7.17177885
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
HERMIT - Megabytes written: 2.185
Time used in TWOINT is 0.27 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.06 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
-2.536302 -0.541237 -0.158663 -0.067799
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 17:22:14 2019
Host name : nazare076.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 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** 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 -7.78868084418 8.88D-01 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.890449
@ MULPOP Li 0.53; H -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.82356447283 1.75D-01 -3.49D-02 2 0 0 0
Virial theorem: -V/T = 1.921076
@ MULPOP Li -0.02; H 0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.82799748157 5.05D-02 -4.43D-03 2 0 0 0
Virial theorem: -V/T = 1.924714
@ MULPOP Li -0.15; H 0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.82892427957 1.62D-02 -9.27D-04 2 0 0 0
Virial theorem: -V/T = 1.925755
@ MULPOP Li -0.16; H 0.16;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.82908378224 3.38D-03 -1.60D-04 2 0 0 0
Virial theorem: -V/T = 1.926061
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 6 -7.82909202456 4.80D-04 -8.24D-06 2 0 0 0
Virial theorem: -V/T = 1.926117
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 7 -7.82909215512 3.68D-05 -1.31D-07 2 0 0 0
Virial theorem: -V/T = 1.926129
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 8 -7.82909215553 3.01D-06 -4.14D-10 2 0 0 0
Virial theorem: -V/T = 1.926129
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 9 -7.82909215554 5.58D-07 -2.70D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.829092155536 5.58D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44577454 -0.31870386 0.00678897 0.06421298 0.10864752
0.20995083 0.23611363 0.24758705 0.38521171 0.54826297
0.64654085 0.73653363 0.77203170 0.78780398 1.06657163
1.33517776 1.62704821 2.00189059 2.71498419 3.75850955
4.54532912 4.79015315
2 B1 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
4.68257699
3 B2 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
4.68257699
4 A2 0.23611363 0.73653363 0.78780398 3.75850955
E(LUMO) : 0.00678897 au (symmetry 1)
- E(HOMO) : -0.31870386 au (symmetry 1)
------------------------------------------
gap : 0.32549283 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.173 0.022
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.829092155536
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.593798037889
@ Final gradient norm: 0.000000558072
Date and time (Linux) : Wed Oct 9 17:22:14 2019
Host name : nazare076.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 0.9900 0.0045 -0.0328 -0.0033 0.0790 -0.0688 0.0000
2 Li :s -0.0137 1.2945 0.0502 -0.0499 1.0363 -0.4992 0.0000
3 Li :s -0.0245 -0.2039 -0.1531 -2.3044 0.7049 0.7204 0.0000
4 Li :s 0.0063 -0.5852 1.1894 1.0363 -2.9498 0.8396 -0.0000
5 Li :pz -0.0811 1.3705 -0.3055 -0.6348 -1.1818 0.2328 0.0000
6 Li :pz 0.0415 -0.5915 0.1412 -1.3022 -0.1632 -0.4574 -0.0000
7 Li :pz 0.0315 -0.5292 -0.4331 1.6841 0.8964 0.2647 -0.0000
8 Li :dxx 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 0.1260
9 Li :dyy 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 -0.1260
10 Li :dzz 0.0022 0.0277 0.0178 0.0092 -0.0784 -0.0133 -0.0000
11 Li :dxx 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 -0.5846
12 Li :dyy 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 0.5846
13 Li :dzz 0.0038 -0.0173 -0.0228 -0.2934 0.4692 0.7040 -0.0000
14 Li :fxxz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 0.0244
15 Li :fyyz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 -0.0244
16 Li :fzzz 0.0015 0.0026 0.0034 -0.0395 0.0273 0.1287 -0.0000
17 H :s 0.0866 0.9098 -0.1245 -0.0732 -0.0904 0.2879 0.0000
18 H :s -0.0192 -0.2511 -0.0003 -0.2974 0.3833 0.2664 -0.0000
19 H :s -0.0352 -0.2666 -0.2189 2.4075 -0.0430 -2.1727 0.0000
21 H :pz -0.0032 -0.0195 0.0110 0.0344 -0.0986 -0.1603 0.0000
22 H :dxx -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 -0.0044
23 H :dyy -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 0.0044
24 H :dzz 0.0007 0.0090 -0.0019 0.0096 0.0012 0.0156 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0693 0.1609 0.1981 -0.0528 -0.0000
2 Li :s -0.4640 -0.3444 0.7259 -0.1152 -0.0000
3 Li :s 8.6720 -0.0825 -13.9923 -3.8611 -0.0000
4 Li :s -0.4637 -1.9810 -0.3325 0.4162 0.0000
5 Li :pz -0.0415 -0.8229 -4.8145 -2.9626 -0.0000
6 Li :pz 4.5265 0.1214 -1.3694 -0.1097 0.0000
7 Li :pz -1.0846 0.4611 2.2931 1.4952 0.0000
8 Li :dxx 0.1409 0.0024 -0.3935 0.5819 -0.6116
9 Li :dyy 0.1409 0.0024 -0.3935 0.5819 0.6116
10 Li :dzz -0.0239 -0.3263 0.0180 -0.3463 -0.0000
11 Li :dxx -0.4435 0.7641 0.8704 -0.1142 0.3919
12 Li :dyy -0.4435 0.7641 0.8704 -0.1142 -0.3919
13 Li :dzz 1.0774 1.0451 -1.1054 0.2486 -0.0000
14 Li :fxxz 0.1342 0.1423 -0.5350 0.0818 0.2736
15 Li :fyyz 0.1342 0.1423 -0.5350 0.0818 -0.2736
16 Li :fzzz 0.1678 0.1133 -0.4603 0.1928 -0.0000
17 H :s -0.7532 -0.4191 0.3714 -0.1158 0.0000
18 H :s 1.3089 1.1794 -2.1753 -0.3626 0.0000
19 H :s -9.6521 -0.8865 17.1069 3.3265 0.0000
20 H :pz 0.0099 0.0116 0.0047 0.0236 -0.0000
21 H :pz -0.0735 -0.2395 0.1923 -0.3884 -0.0000
22 H :dxx -0.0356 -0.0241 0.0436 0.0436 -0.0028
23 H :dyy -0.0356 -0.0241 0.0436 0.0436 0.0028
24 H :dzz -0.0431 -0.0057 0.0605 0.0628 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
2 Li :px -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
3 Li :px 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 -0.0000
4 Li :dxz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
5 Li :dxz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
6 Li :fxxx 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
7 Li :fxyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
8 Li :fxzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
9 H :px 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
10 H :px -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
11 H :dxz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
Orbital 8 9 10
1 Li :px -5.3480 8.7121 2.7331
2 Li :px 1.3005 -4.7272 -1.1305
3 Li :px 2.4790 -3.2983 -1.1322
4 Li :dxz 0.1681 1.8964 0.1314
5 Li :dxz -0.0373 -0.4676 -0.1268
6 Li :fxxx 0.4226 -0.2038 -0.1129
7 Li :fxyy 0.4226 -0.2038 -0.1129
8 Li :fxzz 0.4648 0.4306 -0.1968
9 H :px 0.0162 0.1300 -0.4310
10 H :px -0.1914 -2.8204 0.1126
11 H :dxz -0.0166 0.0423 1.0266
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
2 Li :py -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
3 Li :py 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 0.0000
4 Li :dyz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
5 Li :dyz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
6 Li :fxxy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
7 Li :fyyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
8 Li :fyzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
9 H :py 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
10 H :py -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
11 H :dyz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
Orbital 8 9 10
1 Li :py -5.3480 8.7121 2.7331
2 Li :py 1.3005 -4.7272 -1.1305
3 Li :py 2.4790 -3.2983 -1.1322
4 Li :dyz 0.1681 1.8964 0.1314
5 Li :dyz -0.0373 -0.4676 -0.1268
6 Li :fxxy 0.4226 -0.2038 -0.1129
7 Li :fyyy 0.4226 -0.2038 -0.1129
8 Li :fyzz 0.4648 0.4306 -0.1968
9 H :py 0.0162 0.1300 -0.4310
10 H :py -0.1914 -2.8204 0.1126
11 H :dyz -0.0166 0.0423 1.0266
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2521 -1.2233 -0.7949 -0.2991
2 Li :dxy 1.1692 0.7839 0.4511 0.1335
3 Li :fxyz -0.0488 0.5472 -0.8438 -0.2216
4 H :dxy 0.0089 -0.0056 0.0325 1.0560
Total CPU time used in SIRIUS : 0.23 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:22:14 2019
Host name : nazare076.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 : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.8774966191998983
Iter. 1: Coupled cluster CC2 energy : -7.8774942076727994
Iter. 2: Coupled cluster CC2 energy : -7.8776204120856539
Iter. 3: Coupled cluster CC2 energy : -7.8776228385231208
Iter. 4: Coupled cluster CC2 energy : -7.8776208729855330
Iter. 5: Coupled cluster CC2 energy : -7.8776210675230018
Iter. 6: Coupled cluster CC2 energy : -7.8776210809933778
Iter. 7: Coupled cluster CC2 energy : -7.8776210597292877
Iter. 8: Coupled cluster CC2 energy : -7.8776210618256917
CC2 energy converged to within 0.10D-07 is -7.877621061826
Final 2-norm of the CC vector function: 3.67860336D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total MP2 energy: -7.8774966192
Total CC2 energy: -7.8776210618
+--------------------------------------------+
! 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: 1576
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1438522405 3.9144185862
2 0.2456331542 6.6840181334
3 0.2654153256 7.2223184009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.733768821309042
@@ 1 2 -7.631987907632830
@@ 1 3 -7.612205736195843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5979 %
Double Excitation Contribution : 3.4021 %
||T1||/||T2|| : 5.3285
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 | 23 | | 0.871223 |
| 1 1 | 2 2 | 24 | | 0.214517 |
| 1 1 | 3 2 | 25 | | 0.367887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.066233 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.087659 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.069436 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.066493 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.057342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196568
Printed all double excitations greater than 0.036890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9909 %
Double Excitation Contribution : 4.0091 %
||T1||/||T2|| : 4.8932
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 | 24 | | 0.911046 |
| 1 1 | 3 2 | 25 | | -0.307553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053670 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.094438 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.047280 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059064 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.100060 |
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | -0.041401 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8720 %
Double Excitation Contribution : 4.1280 %
||T1||/||T2|| : 4.8192
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 | 23 | | -0.431526 |
| 1 1 | 2 2 | 24 | | 0.223310 |
| 1 1 | 3 2 | 25 | | 0.824078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.047570 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075232 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.048426 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.076153 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064516 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.072987 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.058897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040635
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1248449699 3.3972044434
2 0.2218374855 6.0365050492
3 0.2650671229 7.2128433239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.752776091897234
@@ 1 2 -7.655783576360042
@@ 1 3 -7.612553938881235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4994 %
Double Excitation Contribution (+/-): 0.0101 % / 0.4904 %
||T1||/||T2|| : 14.0989
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 | 23 | | 0.824966 |
| 1 1 | 2 2 | 24 | | 0.357486 |
| 1 1 | 3 2 | 25 | | 0.306940 |
| 1 1 | 4 2 | 26 | | -0.201258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.023811 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026764 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028684 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.015265 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2593 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7351 %
||T1||/||T2|| : 11.5763
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 | 23 | | -0.302911 |
| 1 1 | 2 2 | 24 | | 0.786201 |
| 1 1 | 3 2 | 25 | | -0.368426 |
| 1 1 | 6 2 | 28 | | 0.326467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045285 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017374 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.020947 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022735 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030161 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9515 %
Double Excitation Contribution (+/-): 0.0085 % / 1.0400 %
||T1||/||T2|| : 9.7145
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 | 23 | | -0.450470 |
| 1 1 | 3 2 | 25 | | 0.836819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038847 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027782 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024563 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.030035 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039641 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032091 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035641 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020480
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1853268080 5.0429989767
2 0.2721530259 7.4056605521
3 0.3519801771 9.5778678342
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.692294253831370
@@ 2 2 -7.605468035908197
@@ 2 3 -7.525640884693611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution : 4.3185 %
||T1||/||T2|| : 4.7071
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 | 12 | | 0.790691 |
| 2 1 | 2 2 | 13 | | -0.547707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070667 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080493 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068201 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072657 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056883 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046843 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044317 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6446 %
Double Excitation Contribution : 4.3554 %
||T1||/||T2|| : 4.6862
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 | 12 | | 0.567203 |
| 2 1 | 2 2 | 13 | | 0.762917 |
| 2 1 | 4 2 | 15 | | 0.218704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.054909 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.074608 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.043191 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.066378 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058663 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066024 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.063253 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.064635 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.057704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0271 %
Double Excitation Contribution : 3.9729 %
||T1||/||T2|| : 4.9164
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 | 14 | | 0.966474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059837 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084701 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064874 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098667 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.045702 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1606011161 4.3701786734
2 0.2617962378 7.1238380115
3 0.3351493414 9.1198774953
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.717019945775225
@@ 2 2 -7.615824824024275
@@ 2 3 -7.542471720471297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4779 %
Double Excitation Contribution (+/-): 0.0074 % / 0.5148 %
||T1||/||T2|| : 13.8030
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 | 12 | | 0.681714 |
| 2 1 | 2 2 | 13 | | -0.635294 |
| 2 1 | 3 2 | 14 | | 0.260771 |
| 2 1 | 4 2 | 15 | | -0.219513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020068 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026742 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020899 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027303 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021329 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016164 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017292 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.0069 % / 1.0522 %
||T1||/||T2|| : 9.6654
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 | 12 | | 0.717090 |
| 2 1 | 2 2 | 13 | | 0.612866 |
| 2 1 | 4 2 | 15 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033107 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041990 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031690 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041492 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028011 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021977 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027600 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.0074 % / 0.7744 %
||T1||/||T2|| : 11.2657
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 | 13 | | 0.337523 |
| 2 1 | 3 2 | 14 | | 0.924033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019364 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020091 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031813 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035484 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029537 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032466 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1853268080 5.0429989767
2 0.2721530259 7.4056605521
3 0.3519801771 9.5778678342
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.692294253831369
@@ 3 2 -7.605468035908201
@@ 3 3 -7.525640884693613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution : 4.3185 %
||T1||/||T2|| : 4.7071
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 | 12 | | 0.790691 |
| 3 1 | 2 2 | 13 | | -0.547707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070667 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080493 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068201 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072657 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056883 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046843 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044317 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6446 %
Double Excitation Contribution : 4.3554 %
||T1||/||T2|| : 4.6862
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 | 12 | | 0.567203 |
| 3 1 | 2 2 | 13 | | 0.762917 |
| 3 1 | 4 2 | 15 | | 0.218704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.054909 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.074608 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.043191 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.066378 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058663 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066024 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.063253 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.064635 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.057704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0271 %
Double Excitation Contribution : 3.9729 %
||T1||/||T2|| : 4.9164
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 | 14 | | 0.966474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059837 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084701 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064874 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098667 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.045702 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1606011161 4.3701786734
2 0.2617962378 7.1238380115
3 0.3351493414 9.1198774953
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.717019945775223
@@ 3 2 -7.615824824024280
@@ 3 3 -7.542471720471298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4779 %
Double Excitation Contribution (+/-): 0.0074 % / 0.5148 %
||T1||/||T2|| : 13.8030
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 | 12 | | 0.681714 |
| 3 1 | 2 2 | 13 | | -0.635294 |
| 3 1 | 3 2 | 14 | | 0.260771 |
| 3 1 | 4 2 | 15 | | -0.219513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020068 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026742 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020899 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027303 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021329 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016164 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017292 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.0069 % / 1.0522 %
||T1||/||T2|| : 9.6654
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 | 12 | | 0.717090 |
| 3 1 | 2 2 | 13 | | 0.612866 |
| 3 1 | 4 2 | 15 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033107 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041990 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031690 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041492 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028011 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021977 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027600 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.0074 % / 0.7744 %
||T1||/||T2|| : 11.2657
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 | 13 | | 0.337523 |
| 3 1 | 3 2 | 14 | | 0.924033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019364 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020091 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031813 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035484 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029537 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032466 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017683
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3464400477 9.4271132443
2 0.7121706780 19.3791499419
3 0.7778382113 21.1660544200
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.531181014104242
@@ 4 2 -7.165450383832382
@@ 4 3 -7.099782850559537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5382 %
Double Excitation Contribution : 4.4618 %
||T1||/||T2|| : 4.6274
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 | 5 | | 0.973584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077582 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089670 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.082935 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.084732 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | -0.042568 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.195487
Printed all double excitations greater than 0.042246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0538 %
Double Excitation Contribution : 99.9462 %
||T1||/||T2|| : 0.0232
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 | 5 | | 0.022268 |
| 4 1 | 3 2 | 7 | | 0.005878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004641
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8494 %
Double Excitation Contribution : 13.1506 %
||T1||/||T2|| : 2.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.714439 |
| 4 1 | 3 2 | 7 | | 0.592027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.178350 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.178356 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.121248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.186386
Printed all double excitations greater than 0.072528
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3469332010 9.4405326274
2 0.7119843171 19.3740788050
3 0.7765151422 21.1300518783
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.530687860833832
@@ 4 2 -7.165636744692282
@@ 4 3 -7.101105919659288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1940 %
Double Excitation Contribution (+/-): 0.0069 % / 0.7990 %
||T1||/||T2|| : 11.0939
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 | 5 | | 0.990874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032470 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040462 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033581 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.040824 |
| 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | 0.018014 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3741 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 | 12 12 | (-) 254 | 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 : 21.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0536 %
Double Excitation Contribution (+/-): 0.0062 % / 0.9402 %
||T1||/||T2|| : 10.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.652627 |
| 4 1 | 3 2 | 7 | | -0.746626 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.036480 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.036484 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.025816 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024316 |
| 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.020121 |
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.020720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.8776210618256917
Iter. 1: Coupled cluster CCSD energy : -7.8856258748055907
Iter. 2: Coupled cluster CCSD energy : -7.8888330618092120
Iter. 3: Coupled cluster CCSD energy : -7.8888597882611036
Iter. 4: Coupled cluster CCSD energy : -7.8888669467413459
Iter. 5: Coupled cluster CCSD energy : -7.8888755111835440
Iter. 6: Coupled cluster CCSD energy : -7.8888800863162629
Iter. 7: Coupled cluster CCSD energy : -7.8888816833866837
Iter. 8: Coupled cluster CCSD energy : -7.8888815266400591
Iter. 9: Coupled cluster CCSD energy : -7.8888814564284981
Iter. 10: Coupled cluster CCSD energy : -7.8888814043133664
Iter. 11: Coupled cluster CCSD energy : -7.8888813816789023
Iter. 12: Coupled cluster CCSD energy : -7.8888813948974432
Iter. 13: Coupled cluster CCSD energy : -7.8888814005314796
CCSD energy converged to within 0.10D-07 is -7.888881400531
Final 2-norm of the CC vector function: 1.51175758D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8776210618
Total CCSD energy: -7.8888814005
+--------------------------------------------+
! 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: 1576
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 0.1364361956 3.7126177385
2 0.2383108861 6.4847690833
3 0.2607938717 7.0965622425
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.752445204934886
@@ 1 2 -7.650570514422919
@@ 1 3 -7.628087528827829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9841 %
Double Excitation Contribution : 8.0159 %
||T1||/||T2|| : 3.3875
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 | 23 | | 0.846530 |
| 1 1 | 2 2 | 24 | | 0.218502 |
| 1 1 | 3 2 | 25 | | 0.359818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085534 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122807 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104216 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.114488 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.191817
Printed all double excitations greater than 0.056625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6064 %
Double Excitation Contribution : 8.3936 %
||T1||/||T2|| : 3.3036
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 | 24 | | 0.878166 |
| 1 1 | 3 2 | 25 | | -0.325403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077746 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113343 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089964 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.153002 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191423
Printed all double excitations greater than 0.057943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3096 %
Double Excitation Contribution : 7.6904 %
||T1||/||T2|| : 3.4646
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 | 23 | | -0.432601 |
| 1 1 | 2 2 | 24 | | 0.239525 |
| 1 1 | 3 2 | 25 | | 0.796998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079752 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.067406 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.097900 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.087877 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.108429 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055463
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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 0.1230256801 3.3476990500
2 0.2185293709 5.9464866725
3 0.2599781647 7.0743657250
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.765855720389625
@@ 1 2 -7.670352029640334
@@ 1 3 -7.628903235861642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8483 %
Double Excitation Contribution (+/-): 0.0123 % / 1.1394 %
||T1||/||T2|| : 9.2643
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 | 23 | | 0.831823 |
| 1 1 | 2 2 | 24 | | 0.337472 |
| 1 1 | 3 2 | 25 | | 0.319037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.032945 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036038 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046587 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021571 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045847 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3755 %
Double Excitation Contribution (+/-): 0.0054 % / 1.6190 %
||T1||/||T2|| : 7.7820
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 | 23 | | -0.252994 |
| 1 1 | 2 2 | 24 | | 0.801476 |
| 1 1 | 3 2 | 25 | | -0.369513 |
| 1 1 | 6 2 | 28 | | 0.322657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057840 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.033973 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035137 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041375 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044705 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8936 %
Double Excitation Contribution (+/-): 0.0089 % / 2.0975 %
||T1||/||T2|| : 6.8172
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 | 23 | | -0.455628 |
| 1 1 | 2 2 | 24 | | 0.203647 |
| 1 1 | 3 2 | 25 | | 0.823014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041810 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042790 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031843 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.041554 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032451 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.049591 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044226 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.055610 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1774667945 4.8291171301
2 0.2666641232 7.2562999114
3 0.3428602930 9.3297031635
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711414606014804
@@ 2 2 -7.622217277332387
@@ 2 3 -7.546021107518759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0604 %
Double Excitation Contribution : 8.9396 %
||T1||/||T2|| : 3.1916
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 | 12 | | 0.760875 |
| 2 1 | 2 2 | 13 | | -0.545517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085881 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099342 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088210 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.110572 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096058 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067089 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071363 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069925 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.072595 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190851
Printed all double excitations greater than 0.059798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7034 %
Double Excitation Contribution : 8.2966 %
||T1||/||T2|| : 3.3246
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 | 12 | | 0.573176 |
| 2 1 | 2 2 | 13 | | 0.733120 |
| 2 1 | 4 2 | 15 | | 0.213900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059628 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077706 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058706 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.091620 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071195 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079609 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087715 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085811 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099011 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191524
Printed all double excitations greater than 0.057608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1111 %
Double Excitation Contribution : 8.8889 %
||T1||/||T2|| : 3.2016
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 | 14 | | 0.937395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093187 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.123264 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099521 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.152399 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117231 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190904
Printed all double excitations greater than 0.059628
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1566669621 4.2631248987
2 0.2575305015 7.0077614230
3 0.3287212218 8.9449594649
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.732214438432438
@@ 2 2 -7.631350898997537
@@ 2 3 -7.560160178713242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.0088 % / 1.4862 %
||T1||/||T2|| : 8.1174
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 | 12 | | 0.686056 |
| 2 1 | 2 2 | 13 | | -0.629754 |
| 2 1 | 3 2 | 14 | | 0.252876 |
| 2 1 | 4 2 | 15 | | -0.211584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032013 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039421 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033331 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045241 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038759 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025168 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031185 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026760 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034447 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9541 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0389 %
||T1||/||T2|| : 6.9193
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 | 12 | | 0.702918 |
| 2 1 | 2 2 | 13 | | 0.622293 |
| 2 1 | 4 2 | 15 | | 0.244329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038900 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047183 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040532 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.056868 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047193 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.029951 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036601 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029285 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038839 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0420 %
Double Excitation Contribution (+/-): 0.0075 % / 1.9504 %
||T1||/||T2|| : 7.0763
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 | 13 | | 0.317201 |
| 2 1 | 3 2 | 14 | | 0.924982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028592 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049611 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054097 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046069 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.058351 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027985
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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 0.1774667945 4.8291171301
2 0.2666641232 7.2562999114
3 0.3428602930 9.3297031635
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711414606014805
@@ 3 2 -7.622217277332388
@@ 3 3 -7.546021107518763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0604 %
Double Excitation Contribution : 8.9396 %
||T1||/||T2|| : 3.1916
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 | 12 | | 0.760875 |
| 3 1 | 2 2 | 13 | | -0.545517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085881 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099342 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088210 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.110572 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096058 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067089 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071363 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069925 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.072595 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190851
Printed all double excitations greater than 0.059798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7034 %
Double Excitation Contribution : 8.2966 %
||T1||/||T2|| : 3.3246
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 | 12 | | 0.573176 |
| 3 1 | 2 2 | 13 | | 0.733120 |
| 3 1 | 4 2 | 15 | | 0.213900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059628 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077706 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058706 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.091620 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071195 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079609 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087715 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085811 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099011 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191524
Printed all double excitations greater than 0.057608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1111 %
Double Excitation Contribution : 8.8889 %
||T1||/||T2|| : 3.2016
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 | 14 | | 0.937395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093187 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.123264 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099521 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.152399 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117231 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.190904
Printed all double excitations greater than 0.059628
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1566669621 4.2631248987
2 0.2575305015 7.0077614230
3 0.3287212218 8.9449594649
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.732214438432440
@@ 3 2 -7.631350898997537
@@ 3 3 -7.560160178713243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.0088 % / 1.4862 %
||T1||/||T2|| : 8.1174
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 | 12 | | 0.686056 |
| 3 1 | 2 2 | 13 | | -0.629754 |
| 3 1 | 3 2 | 14 | | 0.252876 |
| 3 1 | 4 2 | 15 | | -0.211584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032013 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039421 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033331 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045241 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038759 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025168 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031185 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026760 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034447 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9541 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0389 %
||T1||/||T2|| : 6.9193
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 | 12 | | 0.702918 |
| 3 1 | 2 2 | 13 | | 0.622293 |
| 3 1 | 4 2 | 15 | | 0.244329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038900 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047183 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040532 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.056868 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047193 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.029951 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036601 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029285 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038839 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0420 %
Double Excitation Contribution (+/-): 0.0075 % / 1.9504 %
||T1||/||T2|| : 7.0763
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 | 13 | | 0.317201 |
| 3 1 | 3 2 | 14 | | 0.924982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028592 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049611 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054097 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046069 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.058351 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3388527532 9.2206524575
2 0.5742959352 15.6273873435
3 0.7051857197 19.1890795590
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550028647347892
@@ 4 2 -7.314585465311224
@@ 4 3 -7.183695680800740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0045 %
Double Excitation Contribution : 8.9955 %
||T1||/||T2|| : 3.1807
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 | 5 | | 0.949632 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099924 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.119200 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104605 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.135326 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116181 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8467 %
Double Excitation Contribution : 97.1533 %
||T1||/||T2|| : 0.1712
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 | 5 | | -0.060070 |
| 4 1 | 2 2 | 6 | | -0.059606 |
| 4 1 | 3 2 | 7 | | -0.145723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.278829 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.356280 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.201721 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.356281 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.405835 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.236795 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.201721 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.236795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8475
Printed all single excitations greater than 0.033744
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2091 %
Double Excitation Contribution : 92.7909 %
||T1||/||T2|| : 0.2787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.136511 |
| 4 1 | 3 2 | 7 | | 0.227210 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462097 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.246521 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.246485 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.413227 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.195902 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.228076 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.195899 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.228078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8700
Printed all single excitations greater than 0.053699
Printed all double excitations greater than 0.192656
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.3388407305 9.2203253027
2 0.5652674602 15.3817100414
3 0.6906127582 18.7925291035
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550040670063720
@@ 4 2 -7.323613940311153
@@ 4 3 -7.198268642339468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8950 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0980 %
||T1||/||T2|| : 6.8194
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 | 5 | | 0.984442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050850 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.060852 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052592 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.069386 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060140 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0178 % / 99.9822 %
||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 | 12 12 | (-) 254 | -0.280278 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362136 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.209087 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362136 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.424265 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.250768 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.209087 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.250768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8568
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 : 18.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8389 %
Double Excitation Contribution (+/-): 0.0094 % / 99.1518 %
||T1||/||T2|| : 0.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.072336 |
| 4 1 | 3 2 | 7 | | 0.053686 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.503137 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.264686 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.351534 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.503137 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.264686 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.351534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.018318
Printed all double excitations greater than 0.199159
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.8888814005314796
Iter. 1: Coupled cluster CC3 energy : -7.8890326462823861
Iter. 2: Coupled cluster CC3 energy : -7.8890591420619032
Iter. 3: Coupled cluster CC3 energy : -7.8890682395226968
Iter. 4: Coupled cluster CC3 energy : -7.8890699257463428
Iter. 5: Coupled cluster CC3 energy : -7.8890699458314266
Iter. 6: Coupled cluster CC3 energy : -7.8890697863416257
Iter. 7: Coupled cluster CC3 energy : -7.8890698045146808
Iter. 8: Coupled cluster CC3 energy : -7.8890698278179503
Iter. 9: Coupled cluster CC3 energy : -7.8890698292366315
CC3 energy converged to within 0.10D-07 is -7.889069829237
Final 2-norm of the CC vector function: 2.19092747D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8888814005
Total CC3 energy: -7.8890698292
+--------------------------------------------+
! 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: 1576
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= 0.260794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1360356340 3.7017179017
2 0.2380545502 6.4777938283
3 0.2605978009 7.0912268840
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.753034195285507
@@ 1 2 -7.651015279040243
@@ 1 3 -7.628472028358225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | 23 | | 0.845071 |
| 1 1 | 2 2 | 24 | | 0.219276 |
| 1 1 | 3 2 | 25 | | 0.359177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4388 %
Double Excitation Contribution : 8.5612 %
||T1||/||T2|| : 3.2681
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 | 24 | | 0.876919 |
| 1 1 | 3 2 | 25 | | -0.325969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191247
Printed all double excitations greater than 0.058519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1263 %
Double Excitation Contribution : 7.8737 %
||T1||/||T2|| : 3.4206
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 | 23 | | -0.432862 |
| 1 1 | 2 2 | 24 | | 0.237491 |
| 1 1 | 3 2 | 25 | | 0.796335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.068000 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099614 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089270 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109778 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191965
Printed all double excitations greater than 0.056120
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= 0.260598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136036 3.701718
2 0.238055 6.477794
3 0.260598 7.091227
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 -7.628472021064000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | 23 | | 0.845071 |
| 1 1 | 2 2 | 24 | | 0.219276 |
| 1 1 | 3 2 | 25 | | 0.359177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4388 %
Double Excitation Contribution : 8.5612 %
||T1||/||T2|| : 3.2681
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 | 24 | | 0.876919 |
| 1 1 | 3 2 | 25 | | -0.325969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191247
Printed all double excitations greater than 0.058519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1263 %
Double Excitation Contribution : 7.8737 %
||T1||/||T2|| : 3.4206
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 | 23 | | -0.432862 |
| 1 1 | 2 2 | 24 | | 0.237491 |
| 1 1 | 3 2 | 25 | | 0.796335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081179 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.068000 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099614 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089270 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109778 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191965
Printed all double excitations greater than 0.056120
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= 0.238055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136037 3.701759
2 0.238055 6.477814
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.651014531506215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | 23 | | 0.845071 |
| 1 1 | 2 2 | 24 | | 0.219272 |
| 1 1 | 3 2 | 25 | | 0.359179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4388 %
Double Excitation Contribution : 8.5612 %
||T1||/||T2|| : 3.2681
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 | 24 | | 0.876919 |
| 1 1 | 3 2 | 25 | | -0.325968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191247
Printed all double excitations greater than 0.058519
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136046 3.702003
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.753023734045261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7428 %
Double Excitation Contribution : 8.2572 %
||T1||/||T2|| : 3.3333
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 | 23 | | 0.845099 |
| 1 1 | 2 2 | 24 | | 0.219271 |
| 1 1 | 3 2 | 25 | | 0.359186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087223 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125081 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105922 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116107 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057471
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3108
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= 0.259978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1230290942 3.3477919518
2 0.2184311362 5.9438135697
3 0.2597845102 7.0690961191
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.766040735016648
@@ 1 2 -7.670638693067425
@@ 1 3 -7.629285319027657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.0129 % / 1.1705 %
||T1||/||T2|| : 9.1378
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 | 23 | | 0.831896 |
| 1 1 | 2 2 | 24 | | 0.336655 |
| 1 1 | 3 2 | 25 | | 0.319607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036632 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3363 %
Double Excitation Contribution (+/-): 0.0057 % / 1.6580 %
||T1||/||T2|| : 7.6881
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 | 23 | | -0.251441 |
| 1 1 | 2 2 | 24 | | 0.801863 |
| 1 1 | 3 2 | 25 | | -0.369170 |
| 1 1 | 6 2 | 28 | | 0.322697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8370 %
Double Excitation Contribution (+/-): 0.0095 % / 2.1535 %
||T1||/||T2|| : 6.7255
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 | 23 | | -0.455765 |
| 1 1 | 2 2 | 24 | | 0.204331 |
| 1 1 | 3 2 | 25 | | 0.822448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042450 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043822 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032237 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042068 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032709 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050444 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044922 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056347 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029414
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= 0.259785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123029 3.347792
2 0.218431 5.943813
3 0.259785 7.069096
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 -7.629285326021304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.0129 % / 1.1705 %
||T1||/||T2|| : 9.1378
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 | 23 | | 0.831896 |
| 1 1 | 2 2 | 24 | | 0.336655 |
| 1 1 | 3 2 | 25 | | 0.319607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036632 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3363 %
Double Excitation Contribution (+/-): 0.0057 % / 1.6580 %
||T1||/||T2|| : 7.6881
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 | 23 | | -0.251441 |
| 1 1 | 2 2 | 24 | | 0.801863 |
| 1 1 | 3 2 | 25 | | -0.369170 |
| 1 1 | 6 2 | 28 | | 0.322697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8370 %
Double Excitation Contribution (+/-): 0.0095 % / 2.1535 %
||T1||/||T2|| : 6.7255
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 | 23 | | -0.455765 |
| 1 1 | 2 2 | 24 | | 0.204331 |
| 1 1 | 3 2 | 25 | | 0.822448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042450 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043822 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032237 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042068 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032709 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050444 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044922 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056347 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029414
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= 0.218431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123027 3.347740
2 0.218430 5.943787
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.670639668544151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.0129 % / 1.1705 %
||T1||/||T2|| : 9.1378
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 | 23 | | 0.831897 |
| 1 1 | 2 2 | 24 | | 0.336653 |
| 1 1 | 3 2 | 25 | | 0.319608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036633 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3363 %
Double Excitation Contribution (+/-): 0.0057 % / 1.6580 %
||T1||/||T2|| : 7.6881
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 | 23 | | -0.251436 |
| 1 1 | 2 2 | 24 | | 0.801865 |
| 1 1 | 3 2 | 25 | | -0.369168 |
| 1 1 | 6 2 | 28 | | 0.322698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025797
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123023 3.347625
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.766046859444008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8166 %
Double Excitation Contribution (+/-): 0.0129 % / 1.1705 %
||T1||/||T2|| : 9.1378
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 | 23 | | 0.831897 |
| 1 1 | 2 2 | 24 | | 0.336653 |
| 1 1 | 3 2 | 25 | | 0.319608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036633 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 |
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021757
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.342860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771557294 4.8206526186
2 0.2664330203 7.2500112813
3 0.3426435161 9.3238043650
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.711914099802006
@@ 2 2 -7.622636808945998
@@ 2 3 -7.546426313086798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759451 |
| 2 1 | 2 2 | 13 | | -0.545438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573450 |
| 2 1 | 2 2 | 13 | | 0.731598 |
| 2 1 | 4 2 | 15 | | 0.213845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060673 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9224 %
Double Excitation Contribution : 9.0776 %
||T1||/||T2|| : 3.1648
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 | 14 | | 0.936344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
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= 0.342644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177156 4.820653
2 0.266433 7.250012
3 0.342644 9.323805
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 -7.546426303419585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759451 |
| 2 1 | 2 2 | 13 | | -0.545438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573450 |
| 2 1 | 2 2 | 13 | | 0.731598 |
| 2 1 | 4 2 | 15 | | 0.213845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060672 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9224 %
Double Excitation Contribution : 9.0776 %
||T1||/||T2|| : 3.1648
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 | 14 | | 0.936344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 |
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
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= 0.266433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177161 4.820786
2 0.266437 7.250113
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.622633069958993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759459 |
| 2 1 | 2 2 | 13 | | -0.545428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087438 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100744 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089256 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111717 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096683 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068536 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072650 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070896 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073591 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573439 |
| 2 1 | 2 2 | 13 | | 0.731606 |
| 2 1 | 4 2 | 15 | | 0.213847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060671 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078803 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059513 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092699 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071818 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081227 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089032 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086899 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100047 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177167 4.820947
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.711903265946410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
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 | 12 | | 0.759488 |
| 2 1 | 2 2 | 13 | | -0.545443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087380 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100698 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089220 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111684 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096670 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068490 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072614 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070869 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073577 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.328721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565524539 4.2600089722
2 0.2573607343 7.0031418215
3 0.3285749048 8.9409779758
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.732517375332757
@@ 2 2 -7.631709094941423
@@ 2 3 -7.560494924452070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685921 |
| 2 1 | 2 2 | 13 | | -0.629616 |
| 2 1 | 3 2 | 14 | | 0.252692 |
| 2 1 | 4 2 | 15 | | -0.211689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702550 |
| 2 1 | 2 2 | 13 | | 0.622341 |
| 2 1 | 4 2 | 15 | | 0.244464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0014 %
||T1||/||T2|| : 6.9832
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 | 13 | | 0.316564 |
| 2 1 | 3 2 | 14 | | 0.924919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
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= 0.328575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156552 4.260009
2 0.257361 7.003142
3 0.328575 8.940978
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 -7.560494929370186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685921 |
| 2 1 | 2 2 | 13 | | -0.629616 |
| 2 1 | 3 2 | 14 | | 0.252692 |
| 2 1 | 4 2 | 15 | | -0.211689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702550 |
| 2 1 | 2 2 | 13 | | 0.622341 |
| 2 1 | 4 2 | 15 | | 0.244464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0014 %
||T1||/||T2|| : 6.9832
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 | 13 | | 0.316564 |
| 2 1 | 3 2 | 14 | | 0.924919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
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= 0.257361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259965
2 0.257359 7.003085
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.631711174513717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685926 |
| 2 1 | 2 2 | 13 | | -0.629612 |
| 2 1 | 3 2 | 14 | | 0.252691 |
| 2 1 | 4 2 | 15 | | -0.211687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702545 |
| 2 1 | 2 2 | 13 | | 0.622346 |
| 2 1 | 4 2 | 15 | | 0.244465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039642 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047871 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156549 4.259908
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.732521102794566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685926 |
| 2 1 | 2 2 | 13 | | -0.629612 |
| 2 1 | 3 2 | 14 | | 0.252691 |
| 2 1 | 4 2 | 15 | | -0.211687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1166
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= 0.342860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771557294 4.8206526186
2 0.2664330203 7.2500112813
3 0.3426435161 9.3238043650
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.711914099802005
@@ 3 2 -7.622636808946000
@@ 3 3 -7.546426313086797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759451 |
| 3 1 | 2 2 | 13 | | -0.545438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573450 |
| 3 1 | 2 2 | 13 | | 0.731598 |
| 3 1 | 4 2 | 15 | | 0.213845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060673 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9224 %
Double Excitation Contribution : 9.0776 %
||T1||/||T2|| : 3.1648
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 | 14 | | 0.936344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
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= 0.342644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177156 4.820653
2 0.266433 7.250012
3 0.342644 9.323805
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 -7.546426303419584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759451 |
| 3 1 | 2 2 | 13 | | -0.545438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573450 |
| 3 1 | 2 2 | 13 | | 0.731598 |
| 3 1 | 4 2 | 15 | | 0.213845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060672 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9224 %
Double Excitation Contribution : 9.0776 %
||T1||/||T2|| : 3.1648
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 | 14 | | 0.936344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 |
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190707
Printed all double excitations greater than 0.060258
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= 0.266433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177161 4.820786
2 0.266437 7.250113
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.622633069958995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
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 | 12 | | 0.759459 |
| 3 1 | 2 2 | 13 | | -0.545428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087438 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100744 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089256 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111717 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096683 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068536 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072650 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070896 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073591 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5114 %
Double Excitation Contribution : 8.4886 %
||T1||/||T2|| : 3.2834
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 | 12 | | 0.573439 |
| 3 1 | 2 2 | 13 | | 0.731606 |
| 3 1 | 4 2 | 15 | | 0.213847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060671 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078803 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059513 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092699 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071818 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081227 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089032 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086899 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100047 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058270
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177167 4.820947
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.711903265946408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8548 %
Double Excitation Contribution : 9.1452 %
||T1||/||T2|| : 3.1519
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 | 12 | | 0.759488 |
| 3 1 | 2 2 | 13 | | -0.545443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087380 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100698 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089220 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111684 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096670 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068490 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072614 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070869 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073577 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060482
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.328721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565524539 4.2600089722
2 0.2573607343 7.0031418215
3 0.3285749048 8.9409779758
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.732517375332756
@@ 3 2 -7.631709094941425
@@ 3 3 -7.560494924452070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685921 |
| 3 1 | 2 2 | 13 | | -0.629616 |
| 3 1 | 3 2 | 14 | | 0.252692 |
| 3 1 | 4 2 | 15 | | -0.211689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702550 |
| 3 1 | 2 2 | 13 | | 0.622341 |
| 3 1 | 4 2 | 15 | | 0.244464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0014 %
||T1||/||T2|| : 6.9832
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 | 13 | | 0.316564 |
| 3 1 | 3 2 | 14 | | 0.924919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
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= 0.328575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156552 4.260009
2 0.257361 7.003142
3 0.328575 8.940978
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 -7.560494929370186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685921 |
| 3 1 | 2 2 | 13 | | -0.629616 |
| 3 1 | 3 2 | 14 | | 0.252692 |
| 3 1 | 4 2 | 15 | | -0.211689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702550 |
| 3 1 | 2 2 | 13 | | 0.622341 |
| 3 1 | 4 2 | 15 | | 0.244464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9906 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0014 %
||T1||/||T2|| : 6.9832
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 | 13 | | 0.316564 |
| 3 1 | 3 2 | 14 | | 0.924919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
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= 0.257361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156551 4.259965
2 0.257359 7.003085
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.631711174513718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685926 |
| 3 1 | 2 2 | 13 | | -0.629612 |
| 3 1 | 3 2 | 14 | | 0.252691 |
| 3 1 | 4 2 | 15 | | -0.211687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9048 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0877 %
||T1||/||T2|| : 6.8358
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 | 12 | | 0.702545 |
| 3 1 | 2 2 | 13 | | 0.622346 |
| 3 1 | 4 2 | 15 | | 0.244465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039642 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047871 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156549 4.259908
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.732521102794565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.0092 % / 1.5260 %
||T1||/||T2|| : 8.0086
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 | 12 | | 0.685926 |
| 3 1 | 2 2 | 13 | | -0.629612 |
| 3 1 | 3 2 | 14 | | 0.252691 |
| 3 1 | 4 2 | 15 | | -0.211687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.705186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3385976653 9.2137111619
2 0.5655824697 15.3902818858
3 0.6968252251 18.9615789269
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550472163980385
@@ 4 2 -7.323487359522663
@@ 4 3 -7.192244604154765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7866 %
Double Excitation Contribution : 9.2134 %
||T1||/||T2|| : 3.1391
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 | 5 | | 0.948467 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101694 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120908 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105776 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136767 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116954 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5966 %
Double Excitation Contribution : 97.4034 %
||T1||/||T2|| : 0.1633
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 | 5 | | -0.060388 |
| 4 1 | 2 2 | 6 | | -0.056398 |
| 4 1 | 3 2 | 7 | | -0.138100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281535 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359167 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.199995 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359167 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.408015 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234327 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.199995 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8482
Printed all single excitations greater than 0.032228
Printed all double excitations greater than 0.197386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9122 %
Double Excitation Contribution : 94.0878 %
||T1||/||T2|| : 0.2507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.122039 |
| 4 1 | 3 2 | 7 | | 0.206421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465185 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.244490 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.244426 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426759 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.197358 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.232143 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.197353 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.232146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8725
Printed all single excitations greater than 0.048630
Printed all double excitations greater than 0.193998
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= 0.696825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338598 9.213725
2 0.565599 15.390741
3 0.696842 18.962029
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.192228061163606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7866 %
Double Excitation Contribution : 9.2134 %
||T1||/||T2|| : 3.1391
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 | 5 | | 0.948468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101694 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120908 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105776 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136767 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116955 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5967 %
Double Excitation Contribution : 97.4033 %
||T1||/||T2|| : 0.1633
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 | 5 | | -0.060385 |
| 4 1 | 2 2 | 6 | | -0.056400 |
| 4 1 | 3 2 | 7 | | -0.138103 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281527 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359163 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.199992 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359163 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.408022 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234330 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.199993 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8482
Printed all single excitations greater than 0.032228
Printed all double excitations greater than 0.197386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9121 %
Double Excitation Contribution : 94.0879 %
||T1||/||T2|| : 0.2507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.122038 |
| 4 1 | 3 2 | 7 | | 0.206419 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465189 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.244495 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.244432 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426753 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.197354 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.232141 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.197349 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.232144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8725
Printed all single excitations greater than 0.048630
Printed all double excitations greater than 0.193998
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= 0.565599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338606 9.213943
2 0.565855 15.397693
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= 0.565855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338606 9.213943
2 0.565854 15.397680
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.323215494948128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7919 %
Double Excitation Contribution : 9.2081 %
||T1||/||T2|| : 3.1401
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 | 5 | | 0.948497 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101652 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120860 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105749 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136734 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116946 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190570
Printed all double excitations greater than 0.060690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6030 %
Double Excitation Contribution : 97.3970 %
||T1||/||T2|| : 0.1635
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 | 5 | | -0.060367 |
| 4 1 | 2 2 | 6 | | -0.056496 |
| 4 1 | 3 2 | 7 | | -0.138302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281414 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359060 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.200070 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359060 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.407954 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234407 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.200070 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8482
Printed all single excitations greater than 0.032268
Printed all double excitations greater than 0.197380
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338619 9.214291
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.550450850890641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8005 %
Double Excitation Contribution : 9.1995 %
||T1||/||T2|| : 3.1417
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 | 5 | | 0.948542 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101568 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120781 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105690 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136679 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116919 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.190579
Printed all double excitations greater than 0.060661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.690613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3386763765 9.2158530028
2 0.5562843923 15.1372683301
3 0.6816000208 18.5472800434
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.550393452774453
@@ 4 2 -7.332785436892536
@@ 4 3 -7.207469808441988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8397 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1528 %
||T1||/||T2|| : 6.7298
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 | 5 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0172 % / 99.9828 %
||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 | 12 12 | (-) 254 | -0.281972 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364231 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206903 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364231 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426650 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248300 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206903 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8578
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 : 18.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6949 %
Double Excitation Contribution (+/-): 0.0093 % / 99.2958 %
||T1||/||T2|| : 0.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.065829 |
| 4 1 | 3 2 | 7 | | 0.048389 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.505902 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.261142 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.352874 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.505902 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.261142 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.352874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.016672
Printed all double excitations greater than 0.199304
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= 0.681600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338676 9.215843
2 0.556303 15.137775
3 0.681619 18.547795
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.207450895775220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8397 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1528 %
||T1||/||T2|| : 6.7298
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 | 5 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0172 % / 99.9828 %
||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 | 12 12 | (-) 254 | -0.281972 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364231 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206903 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364231 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426650 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248300 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206903 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8578
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 : 18.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6949 %
Double Excitation Contribution (+/-): 0.0093 % / 99.2958 %
||T1||/||T2|| : 0.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | 0.065829 |
| 4 1 | 3 2 | 7 | | 0.048388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.505902 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.261142 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.352874 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.505902 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.261142 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.352874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.016672
Printed all double excitations greater than 0.199304
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= 0.556303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338671 9.215711
2 0.556553 15.144583
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= 0.556553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338671 9.215712
2 0.556553 15.144569
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.332517125769729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8397 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1528 %
||T1||/||T2|| : 6.7298
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 | 5 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0173 % / 99.9827 %
||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 | 12 12 | (-) 254 | -0.281922 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364174 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206980 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364174 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426567 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248349 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206980 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8577
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= 0.338671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338684 9.216067
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.550385579112509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8426 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1499 %
||T1||/||T2|| : 6.7344
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 | 5 | | 0.984180 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051880 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061826 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053333 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070222 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060640 |
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029376
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8290921555
Total MP2 energy: -7.8774966192
Total CC2 energy: -7.8776210618
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1438522 | 3.91442 | 31571.917 | 96.60 |
| ^1A1 | 2 | 0.2456332 | 6.68402 | 53910.245 | 95.99 |
| ^1A1 | 3 | 0.2654153 | 7.22232 | 58251.930 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1248450 | 3.39720 | 27400.304 | 99.50 |
| ^3A1 | 2 | 0.2218375 | 6.03651 | 48687.700 | 99.26 |
| ^3A1 | 3 | 0.2650671 | 7.21284 | 58175.509 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1853268 | 5.04300 | 40674.532 | 95.68 |
| ^1B1 | 2 | 0.2721530 | 7.40566 | 59730.684 | 95.64 |
| ^1B1 | 3 | 0.3519802 | 9.57787 | 77250.719 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1606011 | 4.37018 | 35247.870 | 99.48 |
| ^3B1 | 2 | 0.2617962 | 7.12384 | 57457.632 | 98.94 |
| ^3B1 | 3 | 0.3351493 | 9.11988 | 73556.777 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1853268 | 5.04300 | 40674.532 | 95.68 |
| ^1B2 | 2 | 0.2721530 | 7.40566 | 59730.684 | 95.64 |
| ^1B2 | 3 | 0.3519802 | 9.57787 | 77250.719 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1606011 | 4.37018 | 35247.870 | 99.48 |
| ^3B2 | 2 | 0.2617962 | 7.12384 | 57457.632 | 98.94 |
| ^3B2 | 3 | 0.3351493 | 9.11988 | 73556.777 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3464400 | 9.42711 | 76034.801 | 95.54 |
| ^1A2 | 2 | 0.7121707 | 19.37915 | 156303.396 | 0.05 |
| ^1A2 | 3 | 0.7778382 | 21.16605 | 170715.753 | 86.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3469332 | 9.44053 | 76143.036 | 99.19 |
| ^3A2 | 2 | 0.7119843 | 19.37408 | 156262.494 | 0.00 |
| ^3A2 | 3 | 0.7765151 | 21.13005 | 170425.373 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7337688213
2 ^1A1 -7.6319879076
3 ^1A1 -7.6122057362
1 ^3A1 -7.7527760919
2 ^3A1 -7.6557835764
3 ^3A1 -7.6125539389
1 ^1B1 -7.6922942538
2 ^1B1 -7.6054680359
3 ^1B1 -7.5256408847
1 ^3B1 -7.7170199458
2 ^3B1 -7.6158248240
3 ^3B1 -7.5424717205
1 ^1B2 -7.6922942538
2 ^1B2 -7.6054680359
3 ^1B2 -7.5256408847
1 ^3B2 -7.7170199458
2 ^3B2 -7.6158248240
3 ^3B2 -7.5424717205
1 ^1A2 -7.5311810141
2 ^1A2 -7.1654503838
3 ^1A2 -7.0997828506
1 ^3A2 -7.5306878608
2 ^3A2 -7.1656367447
3 ^3A2 -7.1011059197
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8776210618
Total CCSD energy: -7.8888814005
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1364362 | 3.71262 | 29944.283 | 91.98 |
| ^1A1 | 2 | 0.2383109 | 6.48477 | 52303.193 | 91.61 |
| ^1A1 | 3 | 0.2607939 | 7.09656 | 57237.638 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1230257 | 3.34770 | 27001.016 | 98.85 |
| ^3A1 | 2 | 0.2185294 | 5.94649 | 47961.653 | 98.38 |
| ^3A1 | 3 | 0.2599782 | 7.07437 | 57058.611 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1774668 | 4.82912 | 38949.459 | 91.06 |
| ^1B1 | 2 | 0.2666641 | 7.25630 | 58526.010 | 91.70 |
| ^1B1 | 3 | 0.3428603 | 9.32970 | 75249.136 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1566670 | 4.26312 | 34384.423 | 98.51 |
| ^3B1 | 2 | 0.2575305 | 7.00776 | 56521.411 | 97.95 |
| ^3B1 | 3 | 0.3287212 | 8.94496 | 72145.968 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1774668 | 4.82912 | 38949.459 | 91.06 |
| ^1B2 | 2 | 0.2666641 | 7.25630 | 58526.010 | 91.70 |
| ^1B2 | 3 | 0.3428603 | 9.32970 | 75249.136 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1566670 | 4.26312 | 34384.423 | 98.51 |
| ^3B2 | 2 | 0.2575305 | 7.00776 | 56521.411 | 97.95 |
| ^3B2 | 3 | 0.3287212 | 8.94496 | 72145.968 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3388528 | 9.22065 | 74369.582 | 91.00 |
| ^1A2 | 2 | 0.5742959 | 15.62739 | 126043.388 | 2.85 |
| ^1A2 | 3 | 0.7051857 | 19.18908 | 154770.374 | 7.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3388407 | 9.22033 | 74366.944 | 97.89 |
| ^3A2 | 2 | 0.5652675 | 15.38171 | 124061.866 | 0.00 |
| ^3A2 | 3 | 0.6906128 | 18.79253 | 151571.979 | 0.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7524452049
2 ^1A1 -7.6505705144
3 ^1A1 -7.6280875288
1 ^3A1 -7.7658557204
2 ^3A1 -7.6703520296
3 ^3A1 -7.6289032359
1 ^1B1 -7.7114146060
2 ^1B1 -7.6222172773
3 ^1B1 -7.5460211075
1 ^3B1 -7.7322144384
2 ^3B1 -7.6313508990
3 ^3B1 -7.5601601787
1 ^1B2 -7.7114146060
2 ^1B2 -7.6222172773
3 ^1B2 -7.5460211075
1 ^3B2 -7.7322144384
2 ^3B2 -7.6313508990
3 ^3B2 -7.5601601787
1 ^1A2 -7.5500286473
2 ^1A2 -7.3145854653
3 ^1A2 -7.1836956808
1 ^3A2 -7.5500406701
2 ^3A2 -7.3236139403
3 ^3A2 -7.1982686423
Total SCF energy: -7.8290921555
Total RSTAR energy: -7.8888814005
Total CC3 energy: -7.8890698292
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1360461 | 3.70200 | 29858.666 | 91.74 |
| ^1A1 | 2 | 0.2380553 | 6.47781 | 52247.098 | 91.44 |
| ^1A1 | 3 | 0.2605978 | 7.09123 | 57194.607 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1230230 | 3.34763 | 27000.421 | 98.82 |
| ^3A1 | 2 | 0.2184302 | 5.94379 | 47939.879 | 98.34 |
| ^3A1 | 3 | 0.2597845 | 7.06910 | 57016.108 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1771666 | 4.82095 | 38883.566 | 90.85 |
| ^1B1 | 2 | 0.2664368 | 7.25011 | 58476.109 | 91.51 |
| ^1B1 | 3 | 0.3426435 | 9.32380 | 75201.561 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1565487 | 4.25991 | 34358.474 | 98.46 |
| ^3B1 | 2 | 0.2573587 | 7.00309 | 56483.695 | 97.90 |
| ^3B1 | 3 | 0.3285749 | 8.94098 | 72113.854 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1771666 | 4.82095 | 38883.566 | 90.85 |
| ^1B2 | 2 | 0.2664368 | 7.25011 | 58476.109 | 91.51 |
| ^1B2 | 3 | 0.3426435 | 9.32380 | 75201.561 | 90.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1565487 | 4.25991 | 34358.474 | 98.46 |
| ^3B2 | 2 | 0.2573587 | 7.00309 | 56483.695 | 97.90 |
| ^3B2 | 3 | 0.3285749 | 8.94098 | 72113.854 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3386190 | 9.21429 | 74318.275 | 90.80 |
| ^1A2 | 2 | 0.5658543 | 15.39768 | 124190.670 | 2.60 |
| ^1A2 | 3 | 0.6968418 | 18.96203 | 152939.089 | 5.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3386843 | 9.21607 | 74332.600 | 97.84 |
| ^3A2 | 2 | 0.5565527 | 15.14457 | 122149.198 | 0.00 |
| ^3A2 | 3 | 0.6816189 | 18.54779 | 149598.063 | 0.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7530237340
2 ^1A1 -7.6510145315
3 ^1A1 -7.6284720211
1 ^3A1 -7.7660468594
2 ^3A1 -7.6706396685
3 ^3A1 -7.6292853260
1 ^1B1 -7.7119032659
2 ^1B1 -7.6226330700
3 ^1B1 -7.5464263034
1 ^3B1 -7.7325211028
2 ^3B1 -7.6317111745
3 ^3B1 -7.5604949294
1 ^1B2 -7.7119032659
2 ^1B2 -7.6226330700
3 ^1B2 -7.5464263034
1 ^3B2 -7.7325211028
2 ^3B2 -7.6317111745
3 ^3B2 -7.5604949294
1 ^1A2 -7.5504508509
2 ^1A2 -7.3232154949
3 ^1A2 -7.1922280612
1 ^3A2 -7.5503855791
2 ^3A2 -7.3325171258
3 ^3A2 -7.2074508958
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 629.163 108.722
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 30 seconds
Total wall time used in DALTON: 1 minute 49 seconds
Date and time (Linux) : Wed Oct 9 17:24:02 2019
Host name : nazare076.cluster
Reference in New Issue View Git Blame Copy Permalink