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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 17:24:22 2019
Host name : nazare066.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 3.400
*******************************************************************
*********** 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 -0.42705354 Isotope 1
1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.852682 0.000000 1.000000 0.000000
IC 2.852682 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 177159.24 MHz ( 5.909396 cm-1)
@ Nuclear repulsion energy : 0.882352941176 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 1.69178584 4.30009042 14.34355770
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 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.07 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
-2.480520 -0.575847 -0.172381 -0.075252
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 17:24:23 2019
Host name : nazare066.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 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.92498836491 7.52D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965453
@ MULPOP Li 0.67; H -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97867687825 1.63D-01 -5.37D-02 2 0 0 0
Virial theorem: -V/T = 2.000713
@ MULPOP Li 0.48; H -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98296358090 2.51D-02 -4.29D-03 2 0 0 0
Virial theorem: -V/T = 2.007495
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98313027369 4.41D-03 -1.67D-04 2 0 0 0
Virial theorem: -V/T = 2.008073
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98314029454 1.12D-03 -1.00D-05 2 0 0 0
Virial theorem: -V/T = 2.007993
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98314116683 2.61D-04 -8.72D-07 2 0 0 0
Virial theorem: -V/T = 2.007973
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98314120752 3.00D-05 -4.07D-08 2 0 0 0
Virial theorem: -V/T = 2.007967
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98314120793 1.92D-06 -4.10D-10 2 0 0 0
Virial theorem: -V/T = 2.007967
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98314120793 2.61D-07 -1.13D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983141207933 2.61D-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 -2.46413125 -0.29008160 -0.00500074 0.07360298 0.10137297
0.18038330 0.22510627 0.31209350 0.37165225 0.40883356
0.54905239 0.71430387 0.77168538 0.80373317 0.91200333
1.02459934 1.36966528 1.55585579 2.41731158 3.66198873
3.76820712 4.59912792
2 B1 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
4.29925122
3 B2 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
4.29925122
4 A2 0.22510627 0.71430387 0.77168538 3.66198873
E(LUMO) : -0.00500074 au (symmetry 1)
- E(HOMO) : -0.29008160 au (symmetry 1)
------------------------------------------
gap : 0.28508086 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.194 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983141207933
@ Nuclear repulsion: 0.882352941176
@ Electronic energy: -8.865494149110
@ Final gradient norm: 0.000000260879
Date and time (Linux) : Wed Oct 9 17:24:23 2019
Host name : nazare066.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 0.9988 -0.0059 0.0235 -0.0024 -0.0760 -0.0381 0.0000
2 Li :s -0.0039 0.5767 -0.2791 -0.2718 -1.0300 -0.6108 0.0000
3 Li :s -0.0012 -0.0666 0.3769 -0.0219 -1.2536 -0.5970 -0.0000
4 Li :s 0.0035 -0.1748 -0.9284 -0.0905 3.1367 0.9070 -0.0000
5 Li :pz -0.0699 0.5240 0.3721 0.1128 0.3305 0.1664 0.0000
6 Li :pz 0.0329 -0.1862 -0.0510 1.0449 0.3278 -1.3773 0.0000
7 Li :pz 0.0276 -0.1772 0.3281 -1.4606 -0.1827 0.4732 -0.0000
8 Li :dxx 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 0.1165
9 Li :dyy 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 -0.1165
10 Li :dzz -0.0028 0.0111 -0.0157 -0.0258 0.0922 -0.0286 -0.0000
11 Li :dxx -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 -0.5789
12 Li :dyy -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 0.5789
13 Li :dzz -0.0006 0.0003 0.0208 0.0431 -0.3422 0.2954 0.0000
14 Li :fxxz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 0.0239
15 Li :fyyz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 -0.0239
16 Li :fzzz 0.0009 0.0011 0.0017 -0.0391 0.0009 0.0464 -0.0000
17 H :s -0.0026 0.6886 0.1210 0.2297 -0.1304 0.3391 -0.0000
18 H :s 0.0112 -0.0626 -0.0054 -0.0779 0.1401 -0.2973 0.0000
19 H :s 0.0038 0.0708 0.0322 0.0886 -0.2330 0.4871 -0.0000
21 H :pz -0.0051 -0.0094 -0.0001 -0.0314 0.0319 -0.0075 0.0000
22 H :dxx -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 -0.0001
23 H :dyy -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 0.0001
24 H :dzz -0.0001 0.0009 0.0001 0.0048 -0.0082 0.0150 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0189 -0.1050 0.1479 -0.0298 0.0000
2 Li :s 0.2971 -0.1226 -0.3717 0.3344 0.0000
3 Li :s 1.2516 -1.5387 0.0322 -0.8215 -0.0000
4 Li :s 0.3849 0.8891 -1.7517 -0.2027 -0.0000
5 Li :pz -1.6679 -2.9492 -1.4411 0.7738 0.0000
6 Li :pz 4.6570 0.7717 1.1789 -1.6832 -0.0000
7 Li :pz -0.1253 0.8547 0.2156 -0.2472 -0.0000
8 Li :dxx 0.0942 0.0787 -0.2271 0.2608 0.6273
9 Li :dyy 0.0942 0.0787 -0.2271 0.2608 -0.6273
10 Li :dzz -0.0844 0.2648 -0.2858 -0.3742 -0.0000
11 Li :dxx -0.4371 -0.0876 0.6732 -0.2180 -0.4060
12 Li :dyy -0.4371 -0.0876 0.6732 -0.2180 0.4060
13 Li :dzz 1.1146 -1.3502 0.4847 -0.1614 0.0000
14 Li :fxxz -0.1149 -0.1279 -0.0750 0.0437 -0.2578
15 Li :fyyz -0.1149 -0.1279 -0.0750 0.0437 0.2578
16 Li :fzzz -0.1014 -0.1427 -0.1055 -0.0060 -0.0000
17 H :s -0.3459 0.3296 0.1089 0.0532 -0.0000
18 H :s 0.4355 -0.4904 -0.4135 -1.5565 0.0000
19 H :s -3.5083 3.3788 1.1584 2.8309 -0.0000
20 H :pz -0.0047 0.0141 0.0211 0.0256 -0.0000
21 H :pz 0.0092 -0.0304 -0.1002 -0.2024 0.0000
22 H :dxx -0.0144 0.0243 0.0211 0.0622 0.0015
23 H :dyy -0.0144 0.0243 0.0211 0.0622 -0.0015
24 H :dzz -0.0137 0.0153 0.0230 0.0728 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
2 Li :px -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
3 Li :px 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
4 Li :dxz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
5 Li :dxz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
6 Li :fxxx 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
7 Li :fxyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
8 Li :fxzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
9 H :px -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
10 H :px 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
11 H :dxz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
Orbital 8 9 10
1 Li :px -5.8690 0.0862 -0.2581
2 Li :px 1.5809 -0.0051 0.2437
3 Li :px 2.6782 -0.0426 0.0677
4 Li :dxz -0.0139 -0.5510 -0.2612
5 Li :dxz 0.0111 -0.1250 0.1320
6 Li :fxxx 0.4350 0.0522 0.0090
7 Li :fxyy 0.4350 0.0522 0.0090
8 Li :fxzz 0.4227 -0.5538 -0.1166
9 H :px -0.0005 -0.1207 0.3345
10 H :px 0.0220 1.4515 -0.0218
11 H :dxz 0.0074 0.0016 -0.9865
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
2 Li :py -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
3 Li :py 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
4 Li :dyz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
5 Li :dyz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
6 Li :fxxy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
7 Li :fyyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
8 Li :fyzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
9 H :py -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
10 H :py 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
11 H :dyz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
Orbital 8 9 10
1 Li :py -5.8690 0.0862 -0.2581
2 Li :py 1.5809 -0.0051 0.2437
3 Li :py 2.6782 -0.0426 0.0677
4 Li :dyz -0.0139 -0.5510 -0.2612
5 Li :dyz 0.0111 -0.1250 0.1320
6 Li :fxxy 0.4350 0.0522 0.0090
7 Li :fyyy 0.4350 0.0522 0.0090
8 Li :fyzz 0.4227 -0.5538 -0.1166
9 H :py -0.0005 -0.1207 0.3345
10 H :py 0.0220 1.4515 -0.0218
11 H :dyz 0.0074 0.0016 -0.9865
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2330 -1.2545 -0.7424 -0.0461
2 Li :dxy 1.1577 0.8120 0.4242 -0.0075
3 Li :fxyz -0.0479 0.5156 -0.8557 -0.1224
4 H :dxy 0.0002 -0.0030 0.0000 1.0089
Total CPU time used in SIRIUS : 0.26 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 17:24:23 2019
Host name : nazare066.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 : -8.0248967192976330
Iter. 1: Coupled cluster CC2 energy : -8.0248923301122819
Iter. 2: Coupled cluster CC2 energy : -8.0250741862028132
Iter. 3: Coupled cluster CC2 energy : -8.0250839637245992
Iter. 4: Coupled cluster CC2 energy : -8.0250790188902990
Iter. 5: Coupled cluster CC2 energy : -8.0250807666439812
Iter. 6: Coupled cluster CC2 energy : -8.0250809317834015
Iter. 7: Coupled cluster CC2 energy : -8.0250808630984682
Iter. 8: Coupled cluster CC2 energy : -8.0250808635477959
CC2 energy converged to within 0.10D-07 is -8.025080863548
Final 2-norm of the CC vector function: 4.88606749D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total MP2 energy: -8.0248967193
Total CC2 energy: -8.0250808635
+--------------------------------------------+
! 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 0.1303742859 3.5476647849
2 0.2324554755 6.3254352563
3 0.2462475996 6.7007380430
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894706577641402
@@ 1 2 -7.792625388021569
@@ 1 3 -7.778833263965987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4152 %
Double Excitation Contribution : 4.5848 %
||T1||/||T2|| : 4.5620
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 | | 0.919575 |
| 1 1 | 2 2 | 24 | | 0.211943 |
| 1 1 | 3 2 | 25 | | 0.229937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103241 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.119867 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.079995 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.077280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3338 %
Double Excitation Contribution : 3.6662 %
||T1||/||T2|| : 5.1261
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 | | 0.821600 |
| 1 1 | 3 2 | 25 | | -0.527519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.057655 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.086656 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.088551 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.049528 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.060290 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.042837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5049 %
Double Excitation Contribution : 4.4951 %
||T1||/||T2|| : 4.6094
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 | | -0.318454 |
| 1 1 | 2 2 | 24 | | 0.470113 |
| 1 1 | 3 2 | 25 | | 0.779600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108474 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.055987 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075138 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.050798 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.043628 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068136 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.071430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042403
--------------------------
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 0.1096573090 2.9839271674
2 0.2055690860 5.5938193807
3 0.2398038192 6.5253938603
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.915423554521029
@@ 1 2 -7.819511777554607
@@ 1 3 -7.785277044308414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4674 %
Double Excitation Contribution (+/-): 0.0039 % / 0.5288 %
||T1||/||T2|| : 13.6657
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 | | 0.868203 |
| 1 1 | 2 2 | 24 | | 0.364364 |
| 1 1 | 4 2 | 26 | | 0.254385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029818 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.016929 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032142 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.016222 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.038094 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.014618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2747 %
Double Excitation Contribution (+/-): 0.0015 % / 0.7239 %
||T1||/||T2|| : 11.6990
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 | | -0.303004 |
| 1 1 | 2 2 | 24 | | 0.729517 |
| 1 1 | 3 2 | 25 | | -0.522706 |
| 1 1 | 4 2 | 26 | | 0.202829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050613 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.025572 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024359 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.029978 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0902 %
Double Excitation Contribution (+/-): 0.0019 % / 0.9079 %
||T1||/||T2|| : 10.4364
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 | | -0.365010 |
| 1 1 | 3 2 | 25 | | 0.687298 |
| 1 1 | 4 2 | 26 | | 0.524362 |
| 1 1 | 8 2 | 30 | | 0.209174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041643 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.023594 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037329 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.020140 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.037498 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.031981 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019076
*******************************************************************************
--------------------------
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 0.1668496233 4.5402092039
2 0.2515802349 6.8458464325
3 0.3315402520 9.0216691781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858231240285667
@@ 2 2 -7.773500628611648
@@ 2 3 -7.693540611554456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8197 %
Double Excitation Contribution : 5.1803 %
||T1||/||T2|| : 4.2783
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 | | 0.846465 |
| 2 1 | 2 2 | 13 | | 0.455216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1996 %
Double Excitation Contribution : 4.8004 %
||T1||/||T2|| : 4.4533
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 | | -0.476393 |
| 2 1 | 2 2 | 13 | | 0.829390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8536 %
Double Excitation Contribution : 4.1464 %
||T1||/||T2|| : 4.8080
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 | | 0.965620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040726
*******************************************************************************
--------------------------
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 0.1535322860 4.1778260227
2 0.2467887828 6.7154643871
3 0.3063330685 8.3357468226
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871548577557022
@@ 2 2 -7.778292080761384
@@ 2 3 -7.718747795068795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.0032 % / 0.6738 %
||T1||/||T2|| : 12.1120
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 | | 0.800203 |
| 2 1 | 2 2 | 13 | | 0.513128 |
| 2 1 | 3 2 | 14 | | 0.271788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.0025 % / 1.0563 %
||T1||/||T2|| : 9.6668
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 | | -0.577037 |
| 2 1 | 2 2 | 13 | | 0.758893 |
| 2 1 | 3 2 | 14 | | 0.215178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.0024 % / 0.7970 %
||T1||/||T2|| : 11.1395
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 | | -0.325131 |
| 2 1 | 3 2 | 14 | | 0.923087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
*******************************************************************************
--------------------------
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 0.1668496233 4.5402092039
2 0.2515802349 6.8458464325
3 0.3315402520 9.0216691781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858231240285667
@@ 3 2 -7.773500628611650
@@ 3 3 -7.693540611554457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8197 %
Double Excitation Contribution : 5.1803 %
||T1||/||T2|| : 4.2783
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 | | 0.846465 |
| 3 1 | 2 2 | 13 | | 0.455216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1996 %
Double Excitation Contribution : 4.8004 %
||T1||/||T2|| : 4.4533
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 | | -0.476393 |
| 3 1 | 2 2 | 13 | | 0.829390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195141
Printed all double excitations greater than 0.043820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8536 %
Double Excitation Contribution : 4.1464 %
||T1||/||T2|| : 4.8080
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 | | 0.965620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040726
*******************************************************************************
--------------------------
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 0.1535322860 4.1778260227
2 0.2467887828 6.7154643871
3 0.3063330685 8.3357468226
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871548577557022
@@ 3 2 -7.778292080761382
@@ 3 3 -7.718747795068795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.0032 % / 0.6738 %
||T1||/||T2|| : 12.1120
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 | | 0.800203 |
| 3 1 | 2 2 | 13 | | 0.513128 |
| 3 1 | 3 2 | 14 | | 0.271788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.0025 % / 1.0563 %
||T1||/||T2|| : 9.6668
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 | | -0.577037 |
| 3 1 | 2 2 | 13 | | 0.758893 |
| 3 1 | 3 2 | 14 | | 0.215178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2006 %
Double Excitation Contribution (+/-): 0.0024 % / 0.7970 %
||T1||/||T2|| : 11.1395
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 | | -0.325131 |
| 3 1 | 3 2 | 14 | | 0.923087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017882
*******************************************************************************
--------------------------
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.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261191775 8.8741542368
2 0.6459294724 17.5766350462
3 0.7306064466 19.8808127235
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.698961686063364
@@ 4 2 -7.379151391142341
@@ 4 3 -7.294474416992016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0091 %
Double Excitation Contribution : 4.9909 %
||T1||/||T2|| : 4.3631
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 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.101793 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.102543 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.095496 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.084306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.194945
Printed all double excitations greater than 0.044681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0927 %
Double Excitation Contribution : 99.9073 %
||T1||/||T2|| : 0.0305
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 | | 0.030295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.006090
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6322 %
Double Excitation Contribution : 97.3678 %
||T1||/||T2|| : 0.1644
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 | | 0.047750 |
| 4 1 | 2 2 | 6 | | 0.121423 |
| 4 1 | 3 2 | 7 | | 0.096429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.696585 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.696577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.032448
Printed all double excitations greater than 0.197350
*******************************************************************************
--------------------------
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 0.3272396973 8.9046451333
2 0.6456055016 17.5678193528
3 0.7308808182 19.8882787547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697841166198199
@@ 4 2 -7.379475361922077
@@ 4 3 -7.294200045385388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1205 %
Double Excitation Contribution (+/-): 0.0022 % / 0.8773 %
||T1||/||T2|| : 10.6162
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 | | 0.992285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.043525 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.046609 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.038955 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.021204 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.042591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5678 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 : 19.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5345 %
Double Excitation Contribution (+/-): 0.0000 % / 98.4655 %
||T1||/||T2|| : 0.1248
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 | | 0.104334 |
| 4 1 | 3 2 | 7 | | 0.066726 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.701630 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.701602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.024775
Printed all double excitations greater than 0.198460
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 : -8.0250808635477959
Iter. 1: Coupled cluster CCSD energy : -8.0325283720720382
Iter. 2: Coupled cluster CCSD energy : -8.0358025496015859
Iter. 3: Coupled cluster CCSD energy : -8.0358930608688457
Iter. 4: Coupled cluster CCSD energy : -8.0359226141430700
Iter. 5: Coupled cluster CCSD energy : -8.0359446340693363
Iter. 6: Coupled cluster CCSD energy : -8.0359518582558120
Iter. 7: Coupled cluster CCSD energy : -8.0359517059741421
Iter. 8: Coupled cluster CCSD energy : -8.0359521295417373
Iter. 9: Coupled cluster CCSD energy : -8.0359520174780066
Iter. 10: Coupled cluster CCSD energy : -8.0359519645567445
Iter. 11: Coupled cluster CCSD energy : -8.0359519545058529
Iter. 12: Coupled cluster CCSD energy : -8.0359519707401859
Iter. 13: Coupled cluster CCSD energy : -8.0359519775555377
CCSD energy converged to within 0.10D-07 is -8.035951977556
Final 2-norm of the CC vector function: 1.40427996D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0250808635
Total CCSD energy: -8.0359519776
+--------------------------------------------+
! 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 0.1213053384 3.3008861698
2 0.2244221381 6.1068370249
3 0.2400387939 6.5317878465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.914646639160033
@@ 1 2 -7.811529839460732
@@ 1 3 -7.795913183640323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6693 %
Double Excitation Contribution : 10.3307 %
||T1||/||T2|| : 2.9462
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 | | 0.886358 |
| 1 1 | 2 2 | 24 | | 0.218728 |
| 1 1 | 3 2 | 25 | | 0.226086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.120734 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.163112 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.139334 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.072851 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.143530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.189388
Printed all double excitations greater than 0.064283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1619 %
Double Excitation Contribution : 8.8381 %
||T1||/||T2|| : 3.2116
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 | | 0.785151 |
| 1 1 | 3 2 | 25 | | -0.531911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086607 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.063789 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117285 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111911 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090806 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067385 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116744 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.060831 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190958
Printed all double excitations greater than 0.059458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0457 %
Double Excitation Contribution : 8.9543 %
||T1||/||T2|| : 3.1887
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 | | -0.329507 |
| 1 1 | 2 2 | 24 | | 0.473551 |
| 1 1 | 3 2 | 25 | | 0.742487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.116737 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071161 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.097137 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.083715 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080258 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102739 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.059998 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.123790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190836
Printed all double excitations greater than 0.059847
--------------------------
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 0.1065802214 2.9001953525
2 0.2025862565 5.5126524626
3 0.2348470959 6.3905145575
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929371756198319
@@ 1 2 -7.833365721007416
@@ 1 3 -7.801104881643084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6116 %
Double Excitation Contribution (+/-): 0.0058 % / 1.3826 %
||T1||/||T2|| : 8.4276
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 | | 0.876329 |
| 1 1 | 2 2 | 24 | | 0.344911 |
| 1 1 | 4 2 | 26 | | 0.231849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042017 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024801 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048901 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029134 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.0018 % / 1.7029 %
||T1||/||T2|| : 7.5937
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 | | -0.240533 |
| 1 1 | 2 2 | 24 | | 0.741928 |
| 1 1 | 3 2 | 25 | | -0.531025 |
| 1 1 | 4 2 | 26 | | 0.202059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.065797 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038177 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031246 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028376 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028825 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049399 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029597 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8219 %
Double Excitation Contribution (+/-): 0.0026 % / 2.1755 %
||T1||/||T2|| : 6.7016
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 | | -0.366045 |
| 1 1 | 2 2 | 24 | | 0.253642 |
| 1 1 | 3 2 | 25 | | 0.701836 |
| 1 1 | 4 2 | 26 | | 0.480432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048157 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037370 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054093 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037202 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054781 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052876 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029517
*******************************************************************************
--------------------------
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 0.1579782335 4.2988064093
2 0.2445536736 6.6546439735
3 0.3223401632 8.7713220271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.877973744027864
@@ 2 2 -7.791398303909514
@@ 2 3 -7.713611814355593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3090 %
Double Excitation Contribution : 10.6910 %
||T1||/||T2|| : 2.8903
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 | | 0.809727 |
| 2 1 | 2 2 | 13 | | 0.457979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189007
Printed all double excitations greater than 0.065394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2484 %
Double Excitation Contribution : 9.7516 %
||T1||/||T2|| : 3.0422
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 | | -0.489252 |
| 2 1 | 2 2 | 13 | | 0.790687 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1579 %
Double Excitation Contribution : 9.8421 %
||T1||/||T2|| : 3.0266
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 | | 0.932413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189903
Printed all double excitations greater than 0.062744
*******************************************************************************
--------------------------
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 0.1468752457 3.9966787427
2 0.2406764751 6.5491400334
3 0.3002317468 8.1697214131
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889076731818856
@@ 2 2 -7.795275502486485
@@ 2 3 -7.735720230796902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9304 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0645 %
||T1||/||T2|| : 6.8788
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 | | 0.794485 |
| 2 1 | 2 2 | 13 | | 0.515871 |
| 2 1 | 3 2 | 14 | | 0.257724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6143 %
Double Excitation Contribution (+/-): 0.0038 % / 2.3819 %
||T1||/||T2|| : 6.3966
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 | | -0.574214 |
| 2 1 | 2 2 | 13 | | 0.757243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8816 %
Double Excitation Contribution (+/-): 0.0031 % / 2.1153 %
||T1||/||T2|| : 6.7974
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 | | -0.288574 |
| 2 1 | 3 2 | 14 | | 0.928928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029110
*******************************************************************************
--------------------------
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 0.1579782335 4.2988064093
2 0.2445536736 6.6546439735
3 0.3223401632 8.7713220271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.877973744027864
@@ 3 2 -7.791398303909513
@@ 3 3 -7.713611814355594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3090 %
Double Excitation Contribution : 10.6910 %
||T1||/||T2|| : 2.8903
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 | | 0.809727 |
| 3 1 | 2 2 | 13 | | 0.457979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189007
Printed all double excitations greater than 0.065394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2484 %
Double Excitation Contribution : 9.7516 %
||T1||/||T2|| : 3.0422
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 | | -0.489252 |
| 3 1 | 2 2 | 13 | | 0.790687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1579 %
Double Excitation Contribution : 9.8421 %
||T1||/||T2|| : 3.0266
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 | | 0.932413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189903
Printed all double excitations greater than 0.062744
*******************************************************************************
--------------------------
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 0.1468752457 3.9966787427
2 0.2406764751 6.5491400334
3 0.3002317468 8.1697214131
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889076731818857
@@ 3 2 -7.795275502486486
@@ 3 3 -7.735720230796905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9304 %
Double Excitation Contribution (+/-): 0.0051 % / 2.0645 %
||T1||/||T2|| : 6.8788
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 | | 0.794485 |
| 3 1 | 2 2 | 13 | | 0.515871 |
| 3 1 | 3 2 | 14 | | 0.257724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6143 %
Double Excitation Contribution (+/-): 0.0038 % / 2.3819 %
||T1||/||T2|| : 6.3966
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 | | -0.574214 |
| 3 1 | 2 2 | 13 | | 0.757243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8816 %
Double Excitation Contribution (+/-): 0.0031 % / 2.1153 %
||T1||/||T2|| : 6.7974
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 | | -0.288574 |
| 3 1 | 3 2 | 14 | | 0.928928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029110
*******************************************************************************
--------------------------
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 0.3181194427 8.6564703787
2 0.5521045833 15.0235299406
3 0.6687318602 18.1971195814
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.717832534903546
@@ 4 2 -7.483847394241538
@@ 4 3 -7.367220117352078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8719 %
Double Excitation Contribution : 10.1281 %
||T1||/||T2|| : 2.9788
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 | | 0.945135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.128109 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.141728 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135106 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076309 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189602
Printed all double excitations greater than 0.063649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8063 %
Double Excitation Contribution : 99.1937 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.088506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448065 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.369041 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.313635 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.369041 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.245848 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227983 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.313635 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.017959
Printed all double excitations greater than 0.199192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0438 %
Double Excitation Contribution : 97.9562 %
||T1||/||T2|| : 0.1444
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 | | -0.040510 |
| 4 1 | 3 2 | 7 | | -0.136846 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.530997 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.534525 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.325233 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.325236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8942
Printed all single excitations greater than 0.028592
Printed all double excitations greater than 0.197946
*******************************************************************************
--------------------------
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 0.3179664769 8.6523079696
2 0.5458496682 14.8533250429
3 0.6492044614 17.6657520301
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.717985500626861
@@ 4 2 -7.490102309331385
@@ 4 3 -7.386747516151321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5061 %
Double Excitation Contribution (+/-): 0.0029 % / 2.4910 %
||T1||/||T2|| : 6.2528
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 | | 0.984154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.065687 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.072905 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068666 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039452 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.079972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0056 % / 99.9944 %
||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 | -0.453784 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373711 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.329277 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373711 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.256005 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244924 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.329277 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
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 : 17.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4470 %
Double Excitation Contribution (+/-): 0.0035 % / 99.5495 %
||T1||/||T2|| : 0.0670
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 | | 0.047540 |
| 4 1 | 3 2 | 7 | | 0.045918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523798 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.377496 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523798 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.377496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.013372
Printed all double excitations greater than 0.199552
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 : -8.0359519775555377
Iter. 1: Coupled cluster CC3 energy : -8.0360135002455326
Iter. 2: Coupled cluster CC3 energy : -8.0360255331460575
Iter. 3: Coupled cluster CC3 energy : -8.0360323195732750
Iter. 4: Coupled cluster CC3 energy : -8.0360342563021199
Iter. 5: Coupled cluster CC3 energy : -8.0360341636355965
Iter. 6: Coupled cluster CC3 energy : -8.0360340110858210
Iter. 7: Coupled cluster CC3 energy : -8.0360340398157497
Iter. 8: Coupled cluster CC3 energy : -8.0360340617640187
Iter. 9: Coupled cluster CC3 energy : -8.0360340636341761
CC3 energy converged to within 0.10D-07 is -8.036034063634
Final 2-norm of the CC vector function: 1.91801979D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0359519776
Total CC3 energy: -8.0360340636
+--------------------------------------------+
! 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= 0.240039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210387372 3.2936315814
2 0.2244228493 6.1068563791
3 0.2399304430 6.5288394691
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.914995326466510
@@ 1 2 -7.811611214285859
@@ 1 3 -7.796103620598342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5201 %
Double Excitation Contribution : 10.4799 %
||T1||/||T2|| : 2.9227
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 | | 0.885233 |
| 1 1 | 2 2 | 24 | | 0.219183 |
| 1 1 | 3 2 | 25 | | 0.226583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.189230
Printed all double excitations greater than 0.064745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1060 %
Double Excitation Contribution : 8.8940 %
||T1||/||T2|| : 3.2005
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 | | 0.784964 |
| 1 1 | 3 2 | 25 | | -0.531612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9472 %
Double Excitation Contribution : 9.0528 %
||T1||/||T2|| : 3.1696
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 | | -0.330800 |
| 1 1 | 2 2 | 24 | | 0.472101 |
| 1 1 | 3 2 | 25 | | 0.742150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
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= 0.239930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121039 3.293632
2 0.224423 6.106856
3 0.239930 6.528840
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 -7.796103617303192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5201 %
Double Excitation Contribution : 10.4799 %
||T1||/||T2|| : 2.9227
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 | | 0.885233 |
| 1 1 | 2 2 | 24 | | 0.219183 |
| 1 1 | 3 2 | 25 | | 0.226583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.189230
Printed all double excitations greater than 0.064745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1060 %
Double Excitation Contribution : 8.8940 %
||T1||/||T2|| : 3.2005
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 | | 0.784964 |
| 1 1 | 3 2 | 25 | | -0.531612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9472 %
Double Excitation Contribution : 9.0528 %
||T1||/||T2|| : 3.1696
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 | | -0.330800 |
| 1 1 | 2 2 | 24 | | 0.472101 |
| 1 1 | 3 2 | 25 | | 0.742150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
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= 0.224423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121040 3.293655
2 0.224423 6.106859
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.811611116745794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5201 %
Double Excitation Contribution : 10.4799 %
||T1||/||T2|| : 2.9227
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 | | 0.885233 |
| 1 1 | 2 2 | 24 | | 0.219182 |
| 1 1 | 3 2 | 25 | | 0.226583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.189230
Printed all double excitations greater than 0.064745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1060 %
Double Excitation Contribution : 8.8940 %
||T1||/||T2|| : 3.2005
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 | | 0.784964 |
| 1 1 | 3 2 | 25 | | -0.531612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.190899
Printed all double excitations greater than 0.059646
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121045 3.293807
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.914988890582260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5201 %
Double Excitation Contribution : 10.4799 %
||T1||/||T2|| : 2.9227
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 | | 0.885233 |
| 1 1 | 2 2 | 24 | | 0.219182 |
| 1 1 | 3 2 | 25 | | 0.226583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.189230
Printed all double excitations greater than 0.064745
--------------------------
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= 0.234847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1065328510 2.8989063382
2 0.2026031313 5.5131116474
3 0.2348131212 6.3895900584
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929501212683128
@@ 1 2 -7.833430932352847
@@ 1 3 -7.801220942439439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5951 %
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
||T1||/||T2|| : 8.3772
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 | | 0.876282 |
| 1 1 | 2 2 | 24 | | 0.344777 |
| 1 1 | 4 2 | 26 | | 0.231427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2787 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
||T1||/||T2|| : 7.5562
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 | | -0.239425 |
| 1 1 | 2 2 | 24 | | 0.741801 |
| 1 1 | 3 2 | 25 | | -0.531321 |
| 1 1 | 4 2 | 26 | | 0.202577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0027 % / 2.1986 %
||T1||/||T2|| : 6.6654
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 | | -0.366473 |
| 1 1 | 2 2 | 24 | | 0.254303 |
| 1 1 | 3 2 | 25 | | 0.702102 |
| 1 1 | 4 2 | 26 | | 0.479312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
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= 0.234813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106533 2.898906
2 0.202603 5.513112
3 0.234813 6.389590
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 -7.801220942844709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5951 %
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
||T1||/||T2|| : 8.3772
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 | | 0.876282 |
| 1 1 | 2 2 | 24 | | 0.344777 |
| 1 1 | 4 2 | 26 | | 0.231427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2787 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
||T1||/||T2|| : 7.5562
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 | | -0.239425 |
| 1 1 | 2 2 | 24 | | 0.741801 |
| 1 1 | 3 2 | 25 | | -0.531321 |
| 1 1 | 4 2 | 26 | | 0.202577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7987 %
Double Excitation Contribution (+/-): 0.0027 % / 2.1986 %
||T1||/||T2|| : 6.6654
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 | | -0.366473 |
| 1 1 | 2 2 | 24 | | 0.254303 |
| 1 1 | 3 2 | 25 | | 0.702102 |
| 1 1 | 4 2 | 26 | | 0.479312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029674
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= 0.202603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106533 2.898898
2 0.202603 5.513100
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.833431358346134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5951 %
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
||T1||/||T2|| : 8.3772
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 | | 0.876282 |
| 1 1 | 2 2 | 24 | | 0.344777 |
| 1 1 | 4 2 | 26 | | 0.231426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2787 %
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
||T1||/||T2|| : 7.5562
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 | | -0.239425 |
| 1 1 | 2 2 | 24 | | 0.741801 |
| 1 1 | 3 2 | 25 | | -0.531320 |
| 1 1 | 4 2 | 26 | | 0.202577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026240
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106532 2.898873
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.929502441894482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5951 %
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
||T1||/||T2|| : 8.3772
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 | | 0.876282 |
| 1 1 | 2 2 | 24 | | 0.344777 |
| 1 1 | 4 2 | 26 | | 0.231426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023706
*******************************************************************************
--------------------------
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= 0.322340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578470541 4.2952368353
2 0.2444621021 6.6521521849
3 0.3223159271 8.7706625297
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.878187009541331
@@ 2 2 -7.791571961537130
@@ 2 3 -7.713718136519909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2006 %
Double Excitation Contribution : 10.7994 %
||T1||/||T2|| : 2.8740
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 | | 0.808660 |
| 2 1 | 2 2 | 13 | | 0.458596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0263
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 | | -0.490213 |
| 2 1 | 2 2 | 13 | | 0.789471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0785 %
Double Excitation Contribution : 9.9215 %
||T1||/||T2|| : 3.0132
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 | | 0.932056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
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= 0.322316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157847 4.295237
2 0.244462 6.652152
3 0.322316 8.770663
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 -7.713718136072971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2006 %
Double Excitation Contribution : 10.7994 %
||T1||/||T2|| : 2.8740
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 | | 0.808661 |
| 2 1 | 2 2 | 13 | | 0.458596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0263
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 | | -0.490213 |
| 2 1 | 2 2 | 13 | | 0.789471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0785 %
Double Excitation Contribution : 9.9215 %
||T1||/||T2|| : 3.0132
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 | | 0.932056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
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= 0.244462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157850 4.295323
2 0.244465 6.652218
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.791569527773339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2007 %
Double Excitation Contribution : 10.7993 %
||T1||/||T2|| : 2.8740
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 | | 0.808671 |
| 2 1 | 2 2 | 13 | | 0.458580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0262
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 | | -0.490197 |
| 2 1 | 2 2 | 13 | | 0.789480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157854 4.295415
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.878180478332227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2007 %
Double Excitation Contribution : 10.7993 %
||T1||/||T2|| : 2.8740
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 | | 0.808671 |
| 2 1 | 2 2 | 13 | | 0.458580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
*******************************************************************************
--------------------------
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= 0.300232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468074613 3.9948342351
2 0.2406291301 6.5478517119
3 0.3002056455 8.1690111621
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.889226602303852
@@ 2 2 -7.795404933512199
@@ 2 3 -7.735828418119916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794047 |
| 2 1 | 2 2 | 13 | | 0.516324 |
| 2 1 | 3 2 | 14 | | 0.257535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574731 |
| 2 1 | 2 2 | 13 | | 0.756801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8588 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
||T1||/||T2|| : 6.7604
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 | | -0.287639 |
| 2 1 | 3 2 | 14 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029265
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= 0.300206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146807 3.994834
2 0.240629 6.547852
3 0.300206 8.169011
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 -7.735828418490678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794047 |
| 2 1 | 2 2 | 13 | | 0.516324 |
| 2 1 | 3 2 | 14 | | 0.257535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574731 |
| 2 1 | 2 2 | 13 | | 0.756801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8588 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
||T1||/||T2|| : 6.7604
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 | | -0.287639 |
| 2 1 | 3 2 | 14 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029265
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= 0.240629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146807 3.994823
2 0.240628 6.547834
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.795405592758739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794051 |
| 2 1 | 2 2 | 13 | | 0.516320 |
| 2 1 | 3 2 | 14 | | 0.257534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574727 |
| 2 1 | 2 2 | 13 | | 0.756804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146806 3.994807
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.889227599934929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794051 |
| 2 1 | 2 2 | 13 | | 0.516320 |
| 2 1 | 3 2 | 14 | | 0.257534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
*******************************************************************************
--------------------------
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= 0.322340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578470541 4.2952368353
2 0.2444621021 6.6521521849
3 0.3223159271 8.7706625297
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.878187009541330
@@ 3 2 -7.791571961537128
@@ 3 3 -7.713718136519910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2006 %
Double Excitation Contribution : 10.7994 %
||T1||/||T2|| : 2.8740
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 | | 0.808660 |
| 3 1 | 2 2 | 13 | | 0.458596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0263
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 | | -0.490213 |
| 3 1 | 2 2 | 13 | | 0.789471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0785 %
Double Excitation Contribution : 9.9215 %
||T1||/||T2|| : 3.0132
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 | | 0.932056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
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= 0.322316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157847 4.295237
2 0.244462 6.652152
3 0.322316 8.770663
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 -7.713718136072971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2006 %
Double Excitation Contribution : 10.7994 %
||T1||/||T2|| : 2.8740
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 | | 0.808661 |
| 3 1 | 2 2 | 13 | | 0.458596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0263
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 | | -0.490213 |
| 3 1 | 2 2 | 13 | | 0.789471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0785 %
Double Excitation Contribution : 9.9215 %
||T1||/||T2|| : 3.0132
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 | | 0.932056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
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= 0.244462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157850 4.295323
2 0.244465 6.652218
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.791569527773337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2007 %
Double Excitation Contribution : 10.7993 %
||T1||/||T2|| : 2.8740
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 | | 0.808671 |
| 3 1 | 2 2 | 13 | | 0.458580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1557 %
Double Excitation Contribution : 9.8443 %
||T1||/||T2|| : 3.0262
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 | | -0.490197 |
| 3 1 | 2 2 | 13 | | 0.789480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189901
Printed all double excitations greater than 0.062751
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157854 4.295415
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.878180478332226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2007 %
Double Excitation Contribution : 10.7993 %
||T1||/||T2|| : 2.8740
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 | | 0.808671 |
| 3 1 | 2 2 | 13 | | 0.458580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.188892
Printed all double excitations greater than 0.065725
*******************************************************************************
--------------------------
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= 0.300232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1468074613 3.9948342351
2 0.2406291301 6.5478517119
3 0.3002056455 8.1690111621
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.889226602303851
@@ 3 2 -7.795404933512198
@@ 3 3 -7.735828418119916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794047 |
| 3 1 | 2 2 | 13 | | 0.516324 |
| 3 1 | 3 2 | 14 | | 0.257535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574731 |
| 3 1 | 2 2 | 13 | | 0.756801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8588 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
||T1||/||T2|| : 6.7604
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 | | -0.287639 |
| 3 1 | 3 2 | 14 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029265
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= 0.300206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146807 3.994834
2 0.240629 6.547852
3 0.300206 8.169011
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 -7.735828418490678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794047 |
| 3 1 | 2 2 | 13 | | 0.516324 |
| 3 1 | 3 2 | 14 | | 0.257535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574731 |
| 3 1 | 2 2 | 13 | | 0.756801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8588 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
||T1||/||T2|| : 6.7604
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 | | -0.287639 |
| 3 1 | 3 2 | 14 | | 0.929099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029265
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= 0.240629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146807 3.994823
2 0.240628 6.547834
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.795405592758738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794051 |
| 3 1 | 2 2 | 13 | | 0.516320 |
| 3 1 | 3 2 | 14 | | 0.257534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
||T1||/||T2|| : 6.3641
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 | | -0.574727 |
| 3 1 | 2 2 | 13 | | 0.756804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146806 3.994807
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.889227599934929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9073 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
||T1||/||T2|| : 6.8400
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 | | 0.794051 |
| 3 1 | 2 2 | 13 | | 0.516320 |
| 3 1 | 3 2 | 14 | | 0.257534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028932
*******************************************************************************
--------------------------
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= 0.668732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180702978 8.6551330806
2 0.5496637485 14.9571114478
3 0.6663773521 18.1330501580
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.717963765784948
@@ 4 2 -7.486370315093803
@@ 4 3 -7.369656711490809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7811 %
Double Excitation Contribution : 10.2189 %
||T1||/||T2|| : 2.9641
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 | | 0.944650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7853 %
Double Excitation Contribution : 99.2147 %
||T1||/||T2|| : 0.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.087270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.017723
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9496 %
Double Excitation Contribution : 98.0504 %
||T1||/||T2|| : 0.1410
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 | | -0.039799 |
| 4 1 | 3 2 | 7 | | -0.133596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.027926
Printed all double excitations greater than 0.198041
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= 0.666377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318070 8.655135
2 0.549665 14.957152
3 0.666379 18.133090
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.369655257927426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7811 %
Double Excitation Contribution : 10.2189 %
||T1||/||T2|| : 2.9641
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 | | 0.944650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7853 %
Double Excitation Contribution : 99.2147 %
||T1||/||T2|| : 0.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.087270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.017723
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9496 %
Double Excitation Contribution : 98.0504 %
||T1||/||T2|| : 0.1410
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 | | -0.039799 |
| 4 1 | 3 2 | 7 | | -0.133596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.027926
Printed all double excitations greater than 0.198041
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= 0.549665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318073 8.655217
2 0.549738 14.959119
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.486296521286662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7811 %
Double Excitation Contribution : 10.2189 %
||T1||/||T2|| : 2.9641
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 | | 0.944650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129124 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142467 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135735 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189506
Printed all double excitations greater than 0.063934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7858 %
Double Excitation Contribution : 99.2142 %
||T1||/||T2|| : 0.0890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 7 | | -0.087299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448491 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370399 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311936 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370398 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247336 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227678 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311936 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.017729
Printed all double excitations greater than 0.199213
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318079 8.655369
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.717955081353477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7870 %
Double Excitation Contribution : 10.2130 %
||T1||/||T2|| : 2.9650
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 | | 0.944682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129053 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142410 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135699 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076614 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.189512
Printed all double excitations greater than 0.063916
*******************************************************************************
--------------------------
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= 0.649204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3179438612 8.6516925653
2 0.5433239193 14.7845959187
3 0.6468277740 17.6010790747
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718090202398131
@@ 4 2 -7.492710144328039
@@ 4 3 -7.389206289682885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
||T1||/||T2|| : 6.2203
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 | | 0.984022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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 : 17.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4345 %
Double Excitation Contribution (+/-): 0.0035 % / 99.5620 %
||T1||/||T2|| : 0.0661
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 | | 0.047204 |
| 4 1 | 3 2 | 7 | | 0.044970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.013183
Printed all double excitations greater than 0.199565
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= 0.646828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317944 8.651691
2 0.543325 14.784639
3 0.646829 17.601119
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.389204809272704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
||T1||/||T2|| : 6.2203
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 | | 0.984022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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 : 17.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4345 %
Double Excitation Contribution (+/-): 0.0035 % / 99.5620 %
||T1||/||T2|| : 0.0661
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 | | 0.047204 |
| 4 1 | 3 2 | 7 | | 0.044970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.013183
Printed all double excitations greater than 0.199565
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= 0.543325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317942 8.651638
2 0.543392 14.786452
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.492641921495196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
||T1||/||T2|| : 6.2203
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 | | 0.984022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453942 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375092 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327381 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375092 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257933 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244678 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327381 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
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= 0.317942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317938 8.651533
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.718096057653650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4806 %
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
||T1||/||T2|| : 6.2203
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 | | 0.984022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031745
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9831412079
Total MP2 energy: -8.0248967193
Total CC2 energy: -8.0250808635
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1303743 | 3.54766 | 28613.848 | 95.42 |
| ^1A1 | 2 | 0.2324555 | 6.32544 | 51018.079 | 96.33 |
| ^1A1 | 3 | 0.2462476 | 6.70074 | 54045.101 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1096573 | 2.98393 | 24066.997 | 99.47 |
| ^3A1 | 2 | 0.2055691 | 5.59382 | 45117.199 | 99.27 |
| ^3A1 | 3 | 0.2398038 | 6.52539 | 52630.854 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 |
| ^1B1 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 |
| ^1B1 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 |
| ^3B1 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 |
| ^3B1 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 |
| ^1B2 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 |
| ^1B2 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 |
| ^3B2 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 |
| ^3B2 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3261192 | 8.87415 | 71574.886 | 95.01 |
| ^1A2 | 2 | 0.6459295 | 17.57664 | 141765.132 | 0.09 |
| ^1A2 | 3 | 0.7306064 | 19.88081 | 160349.579 | 2.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3272397 | 8.90465 | 71820.811 | 99.12 |
| ^3A2 | 2 | 0.6456055 | 17.56782 | 141694.028 | 0.00 |
| ^3A2 | 3 | 0.7308808 | 19.88828 | 160409.797 | 1.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8947065776
2 ^1A1 -7.7926253880
3 ^1A1 -7.7788332640
1 ^3A1 -7.9154235545
2 ^3A1 -7.8195117776
3 ^3A1 -7.7852770443
1 ^1B1 -7.8582312403
2 ^1B1 -7.7735006286
3 ^1B1 -7.6935406116
1 ^3B1 -7.8715485776
2 ^3B1 -7.7782920808
3 ^3B1 -7.7187477951
1 ^1B2 -7.8582312403
2 ^1B2 -7.7735006286
3 ^1B2 -7.6935406116
1 ^3B2 -7.8715485776
2 ^3B2 -7.7782920808
3 ^3B2 -7.7187477951
1 ^1A2 -7.6989616861
2 ^1A2 -7.3791513911
3 ^1A2 -7.2944744170
1 ^3A2 -7.6978411662
2 ^3A2 -7.3794753619
3 ^3A2 -7.2942000454
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0250808635
Total CCSD energy: -8.0359519776
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1213053 | 3.30089 | 26623.444 | 89.67 |
| ^1A1 | 2 | 0.2244221 | 6.10684 | 49254.966 | 91.16 |
| ^1A1 | 3 | 0.2400388 | 6.53179 | 52682.425 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1065802 | 2.90020 | 23391.655 | 98.61 |
| ^3A1 | 2 | 0.2025863 | 5.51265 | 44462.544 | 98.30 |
| ^3A1 | 3 | 0.2348471 | 6.39051 | 51542.979 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 |
| ^1B1 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 |
| ^1B1 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 |
| ^3B1 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 |
| ^3B1 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 |
| ^1B2 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 |
| ^1B2 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 |
| ^3B2 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 |
| ^3B2 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3181194 | 8.65647 | 69819.147 | 89.87 |
| ^1A2 | 2 | 0.5521046 | 15.02353 | 121172.949 | 0.81 |
| ^1A2 | 3 | 0.6687319 | 18.19712 | 146769.677 | 2.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3179665 | 8.65231 | 69785.575 | 97.51 |
| ^3A2 | 2 | 0.5458497 | 14.85333 | 119800.154 | 0.00 |
| ^3A2 | 3 | 0.6492045 | 17.66575 | 142483.909 | 0.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9146466392
2 ^1A1 -7.8115298395
3 ^1A1 -7.7959131836
1 ^3A1 -7.9293717562
2 ^3A1 -7.8333657210
3 ^3A1 -7.8011048816
1 ^1B1 -7.8779737440
2 ^1B1 -7.7913983039
3 ^1B1 -7.7136118144
1 ^3B1 -7.8890767318
2 ^3B1 -7.7952755025
3 ^3B1 -7.7357202308
1 ^1B2 -7.8779737440
2 ^1B2 -7.7913983039
3 ^1B2 -7.7136118144
1 ^3B2 -7.8890767318
2 ^3B2 -7.7952755025
3 ^3B2 -7.7357202308
1 ^1A2 -7.7178325349
2 ^1A2 -7.4838473942
3 ^1A2 -7.3672201174
1 ^3A2 -7.7179855006
2 ^3A2 -7.4901023093
3 ^3A2 -7.3867475162
Total SCF energy: -7.9831412079
Total RSTAR energy: -8.0359519776
Total CC3 energy: -8.0360340636
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1210452 | 3.29381 | 26566.344 | 89.52 |
| ^1A1 | 2 | 0.2244229 | 6.10686 | 49255.143 | 91.11 |
| ^1A1 | 3 | 0.2399304 | 6.52884 | 52658.646 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1065316 | 2.89887 | 23380.988 | 98.60 |
| ^3A1 | 2 | 0.2026027 | 5.51310 | 44466.154 | 98.28 |
| ^3A1 | 3 | 0.2348131 | 6.38959 | 51535.523 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 |
| ^1B1 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 |
| ^1B1 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 |
| ^3B1 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 |
| ^3B1 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 |
| ^1B2 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 |
| ^1B2 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 |
| ^3B2 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 |
| ^3B2 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3180790 | 8.65537 | 69810.267 | 89.79 |
| ^1A2 | 2 | 0.5497375 | 14.95912 | 120653.443 | 0.79 |
| ^1A2 | 3 | 0.6663788 | 18.13309 | 146253.241 | 1.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3179380 | 8.65153 | 69779.326 | 97.48 |
| ^3A2 | 2 | 0.5433921 | 14.78645 | 119260.789 | 0.00 |
| ^3A2 | 3 | 0.6468293 | 17.60112 | 141962.611 | 0.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9149888906
2 ^1A1 -7.8116111167
3 ^1A1 -7.7961036173
1 ^3A1 -7.9295024419
2 ^3A1 -7.8334313583
3 ^3A1 -7.8012209428
1 ^1B1 -7.8781804783
2 ^1B1 -7.7915695278
3 ^1B1 -7.7137181361
1 ^3B1 -7.8892275999
2 ^3B1 -7.7954055928
3 ^3B1 -7.7358284185
1 ^1B2 -7.8781804783
2 ^1B2 -7.7915695278
3 ^1B2 -7.7137181361
1 ^3B2 -7.8892275999
2 ^3B2 -7.7954055928
3 ^3B2 -7.7358284185
1 ^1A2 -7.7179550814
2 ^1A2 -7.4862965213
3 ^1A2 -7.3696552579
1 ^3A2 -7.7180960577
2 ^3A2 -7.4926419215
3 ^3A2 -7.3892048093
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 604.979 101.020
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 6 seconds
Total wall time used in DALTON: 1 minute 41 seconds
Date and time (Linux) : Wed Oct 9 17:26:04 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink