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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 17:24:06 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 -0.31400996 Isotope 1
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.542324 0.000000 1.000000 0.000000
IC 1.542324 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 327673.72 MHz ( 10.930019 cm-1)
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
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: 0.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.492609 -0.579178 -0.165884 -0.066328
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 17:24:06 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 50 | 24 11 11 4
@ Number of basis functions 50 | 24 11 11 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.10 seconds
WALL time used in FORMSUP is 0.01 seconds
@ 1 -7.93648239560 6.87D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.951533
@ MULPOP Li 0.63; H -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97020142484 1.43D-01 -3.37D-02 2 0 0 0
Virial theorem: -V/T = 1.977347
@ MULPOP Li 0.39; H -0.39;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97282735821 2.43D-02 -2.63D-03 2 0 0 0
Virial theorem: -V/T = 1.981372
@ MULPOP Li 0.30; H -0.30;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97296377391 4.27D-03 -1.36D-04 2 0 0 0
Virial theorem: -V/T = 1.981728
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 5 -7.97297164548 9.55D-04 -7.87D-06 2 0 0 0
Virial theorem: -V/T = 1.981726
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.97297215658 2.35D-04 -5.11D-07 2 0 0 0
Virial theorem: -V/T = 1.981741
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.97297219071 2.83D-05 -3.41D-08 2 0 0 0
Virial theorem: -V/T = 1.981747
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.97297219108 2.09D-06 -3.71D-10 2 0 0 0
Virial theorem: -V/T = 1.981748
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.97297219108 3.50D-07 -1.37D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.972972191084 3.50D-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 -2.42471768 -0.31492066 0.00349288 0.06966297 0.10633925
0.20064234 0.23260011 0.27687836 0.38851428 0.46009474
0.61198871 0.72995615 0.78379270 0.83242545 0.95865536
1.22158004 1.33244744 1.77190487 2.87624310 3.73736180
3.99028577 4.67137417
2 B1 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
4.50970094
3 B2 0.03598843 0.12561230 0.23737346 0.37513647 0.72535612
0.74653727 0.76187693 0.95401142 1.45930400 3.74751411
4.50970094
4 A2 0.23260011 0.72995615 0.78379270 3.73736180
E(LUMO) : 0.00349288 au (symmetry 1)
- E(HOMO) : -0.31492066 au (symmetry 1)
------------------------------------------
gap : 0.31841354 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.190 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.972972191084
@ Nuclear repulsion: 1.200000000000
@ Electronic energy: -9.172972191084
@ Final gradient norm: 0.000000349715
Date and time (Linux) : Wed Oct 9 17:24:06 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9924 -0.0107 -0.0263 0.0095 0.0554 0.0825 0.0000
2 Li :s -0.0283 0.8052 0.1665 -0.0237 0.9230 0.7233 0.0000
3 Li :s -0.0167 -0.1401 -0.3781 0.7387 1.1358 0.4087 -0.0000
4 Li :s 0.0136 -0.3270 1.0857 -0.8100 -2.9153 -1.0259 -0.0000
5 Li :pz -0.1340 0.8299 -0.3541 0.1788 -0.5790 -0.2884 0.0000
6 Li :pz 0.0660 -0.3496 0.1103 1.2829 -0.4350 1.0516 0.0000
7 Li :pz 0.0521 -0.3090 -0.3906 -1.4818 0.5856 -0.3485 -0.0000
8 Li :dxx 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 0.1223
9 Li :dyy 0.0047 -0.0162 0.0235 0.0043 -0.0555 -0.1150 -0.1223
10 Li :dzz -0.0060 0.0167 0.0203 -0.0509 -0.1098 0.0581 -0.0000
11 Li :dxx 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 -0.5824
12 Li :dyy 0.0028 -0.0167 -0.0756 -0.0214 0.2712 0.3781 0.5824
13 Li :dzz 0.0027 -0.0092 -0.0183 0.2440 0.3901 -0.5036 0.0000
14 Li :fxxz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 0.0234
15 Li :fyyz 0.0034 -0.0081 -0.0024 -0.0265 0.0171 -0.0675 -0.0234
16 Li :fzzz 0.0001 -0.0002 0.0000 -0.0193 0.0065 -0.0589 0.0000
17 H :s 0.0032 0.7681 -0.1138 0.1227 0.0034 -0.2913 0.0000
18 H :s 0.0338 -0.1204 0.0032 0.1380 0.0848 0.1260 -0.0000
19 H :s 0.0078 -0.0096 -0.0780 -0.7332 0.0969 0.1335 -0.0000
21 H :pz -0.0094 -0.0096 0.0034 -0.0200 -0.0565 0.0808 0.0000
24 H :dzz -0.0005 0.0033 0.0002 -0.0048 0.0003 -0.0165 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0101 0.1229 0.0586 0.1475 0.0000
2 Li :s 0.0370 -0.5108 -0.1550 0.3813 0.0000
3 Li :s 3.9691 1.3240 -5.0527 1.7735 -0.0000
4 Li :s -0.3764 -1.8186 -0.3944 -0.5098 -0.0000
5 Li :pz -0.9015 0.8413 -3.8431 0.5143 -0.0000
6 Li :pz 4.9130 -0.2265 -0.3636 1.2912 -0.0000
7 Li :pz -0.6611 -0.2546 1.5179 -0.4406 -0.0000
8 Li :dxx 0.0651 -0.1440 -0.1268 -0.4361 0.6080
9 Li :dyy 0.0651 -0.1440 -0.1268 -0.4361 -0.6080
10 Li :dzz -0.1480 -0.4575 0.0322 0.4207 -0.0000
11 Li :dxx -0.3150 0.6089 0.5472 0.2504 -0.3913
12 Li :dyy -0.3150 0.6089 0.5472 0.2504 0.3913
13 Li :dzz 1.3789 1.1357 -1.1053 0.0313 -0.0000
14 Li :fxxz -0.0237 0.1193 -0.2633 -0.0317 -0.2781
15 Li :fyyz -0.0237 0.1193 -0.2633 -0.0317 0.2781
16 Li :fzzz -0.0007 0.0670 -0.2376 -0.0814 -0.0000
17 H :s -0.5813 -0.3105 0.3452 0.0263 -0.0000
18 H :s 0.8489 0.6083 -1.0361 1.0594 -0.0000
19 H :s -5.7795 -1.4838 8.0159 -3.0292 0.0000
20 H :pz 0.0027 0.0154 0.0327 -0.0253 0.0000
21 H :pz -0.0073 -0.1536 -0.0005 0.2600 -0.0000
22 H :dxx -0.0275 -0.0134 0.0411 -0.0481 0.0038
23 H :dyy -0.0275 -0.0134 0.0411 -0.0481 -0.0038
24 H :dzz -0.0279 -0.0116 0.0292 -0.0567 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 0.0000
2 Li :px -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
3 Li :px 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 -0.0000
4 Li :dxz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
5 Li :dxz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
6 Li :fxxx 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
7 Li :fxyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
8 Li :fxzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
9 H :px 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 -0.0000
10 H :px 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
11 H :dxz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 0.0000
Orbital 8 9 10
1 Li :px -5.7580 -2.6135 1.3837
2 Li :px 1.5338 1.5252 -0.7007
3 Li :px 2.6308 0.9669 -0.5355
4 Li :dxz 0.0879 -1.2473 0.3388
5 Li :dxz -0.0017 0.1256 -0.2019
6 Li :fxxx 0.4275 0.0915 -0.0500
7 Li :fxyy 0.4275 0.0915 -0.0500
8 Li :fxzz 0.4664 -0.6228 0.0092
9 H :px 0.0102 -0.1413 -0.3870
10 H :px -0.1309 2.0811 0.0028
11 H :dxz 0.0024 -0.0095 0.9824
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3462 -0.3024 0.3021 -3.6147 -0.0812 0.4201 -0.0000
2 Li :py -0.4693 -1.6096 0.0246 4.0664 0.1255 -0.3113 0.0000
3 Li :py 1.0054 1.2547 -0.1855 0.6242 0.0061 -0.1379 0.0000
4 Li :dyz 0.0209 -0.0103 -0.2564 0.0968 -0.9271 1.1422 -0.0000
5 Li :dyz -0.0929 0.1830 1.1388 -0.0061 0.6881 -0.6194 0.0000
6 Li :fxxy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 0.6124
7 Li :fyyy 0.0159 0.0566 0.0073 -0.1960 -0.1254 -0.1161 -0.2041
8 Li :fyzz 0.0189 0.0534 -0.0472 -0.2136 0.5002 0.5310 -0.0000
9 H :py 0.0011 -0.0018 0.0064 -0.0057 0.0168 0.0298 0.0000
10 H :py 0.0015 -0.0140 0.0433 0.0032 -0.2102 -0.2230 0.0000
11 H :dyz 0.0005 -0.0013 -0.0113 0.0058 0.0038 0.0353 -0.0000
Orbital 8 9 10
1 Li :py -5.7580 -2.6135 1.3837
2 Li :py 1.5338 1.5252 -0.7007
3 Li :py 2.6308 0.9669 -0.5355
4 Li :dyz 0.0879 -1.2473 0.3388
5 Li :dyz -0.0017 0.1256 -0.2019
6 Li :fxxy 0.4275 0.0915 -0.0500
7 Li :fyyy 0.4275 0.0915 -0.0500
8 Li :fyzz 0.4664 -0.6228 0.0092
9 H :py 0.0102 -0.1413 -0.3870
10 H :py -0.1309 2.0811 0.0028
11 H :dyz 0.0024 -0.0095 0.9824
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2446 -1.2161 -0.8015 -0.1525
2 Li :dxy 1.1649 0.7827 0.4588 0.0483
3 Li :fxyz -0.0468 0.5561 -0.8342 -0.1948
4 H :dxy 0.0033 -0.0076 0.0170 1.0296
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 17:24:06 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -8.0169417059562829
Iter. 1: Coupled cluster CC2 energy : -8.0169389455525888
Iter. 2: Coupled cluster CC2 energy : -8.0170568082912137
Iter. 3: Coupled cluster CC2 energy : -8.0170595793919439
Iter. 4: Coupled cluster CC2 energy : -8.0170570837533770
Iter. 5: Coupled cluster CC2 energy : -8.0170576760567673
Iter. 6: Coupled cluster CC2 energy : -8.0170577005736767
Iter. 7: Coupled cluster CC2 energy : -8.0170576818495913
Iter. 8: Coupled cluster CC2 energy : -8.0170576839597079
CC2 energy converged to within 0.10D-07 is -8.017057683960
Final 2-norm of the CC vector function: 3.13926612D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total MP2 energy: -8.0169417060
Total CC2 energy: -8.0170576840
+--------------------------------------------+
! 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 0.1519203412 4.1339627744
2 0.2475791943 6.7369725797
3 0.2685712707 7.3081960338
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.865137342734429
@@ 1 2 -7.769478489614580
@@ 1 3 -7.748486413294875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1992 %
Double Excitation Contribution : 3.8008 %
||T1||/||T2|| : 5.0309
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 | | 0.897551 |
| 1 1 | 2 2 | 24 | | -0.203349 |
| 1 1 | 3 2 | 25 | | 0.312835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.079302 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.099992 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.074643 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.059220 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.064517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4029 %
Double Excitation Contribution : 3.5971 %
||T1||/||T2|| : 5.1769
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 | | 0.893400 |
| 1 1 | 3 2 | 25 | | 0.382693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054680 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092802 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.057247 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.055960 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.074702 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.057525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196370
Printed all double excitations greater than 0.037932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9215 %
Double Excitation Contribution : 4.0785 %
||T1||/||T2|| : 4.8496
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 | | -0.380326 |
| 1 1 | 2 2 | 24 | | -0.318802 |
| 1 1 | 3 2 | 25 | | 0.825140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.042985 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.085407 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081636 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.068498 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.062728 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.063793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040391
--------------------------
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 0.1339738585 3.6456141370
2 0.2234947817 6.0816023730
3 0.2673061822 7.2737712261
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883083825487874
@@ 1 2 -7.793562902289207
@@ 1 3 -7.749751501740100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.0064 % / 0.5098 %
||T1||/||T2|| : 13.8817
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 | | 0.853188 |
| 1 1 | 2 2 | 24 | | -0.356541 |
| 1 1 | 3 2 | 25 | | 0.247354 |
| 1 1 | 4 2 | 26 | | 0.218355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.027375 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.029603 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025594 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.031920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3201 %
Double Excitation Contribution (+/-): 0.0028 % / 0.6771 %
||T1||/||T2|| : 12.0862
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 | | 0.280776 |
| 1 1 | 2 2 | 24 | | 0.794009 |
| 1 1 | 3 2 | 25 | | 0.420301 |
| 1 1 | 6 2 | 28 | | -0.248325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045341 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017710 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.021179 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.025332 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.0049 % / 1.0203 %
||T1||/||T2|| : 9.8259
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 | | -0.412478 |
| 1 1 | 2 2 | 24 | | -0.263703 |
| 1 1 | 3 2 | 25 | | 0.827114 |
| 1 1 | 4 2 | 26 | | 0.202127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042274 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029979 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025153 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.022662 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041681 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033049 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.028515 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.030931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020250
*******************************************************************************
--------------------------
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 0.1884622171 5.1283177979
2 0.2740074227 7.4561212544
3 0.3525644157 9.5937657743
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.828595466885694
@@ 2 2 -7.743050261297570
@@ 2 3 -7.664493268262502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5536 %
Double Excitation Contribution : 4.4464 %
||T1||/||T2|| : 4.6358
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 | | 0.822261 |
| 2 1 | 2 2 | 13 | | -0.502103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
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 | | 0.521649 |
| 2 1 | 2 2 | 13 | | 0.800484 |
| 2 1 | 4 2 | 15 | | 0.195749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2136 %
Double Excitation Contribution : 3.7864 %
||T1||/||T2|| : 5.0409
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 | | 0.967003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038917
*******************************************************************************
--------------------------
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 0.1690895645 4.6011611046
2 0.2653004061 7.2191912824
3 0.3312885195 9.0148191896
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847968119492830
@@ 2 2 -7.751757277824686
@@ 2 3 -7.685769164416676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4419 %
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
||T1||/||T2|| : 13.3480
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 | | 0.737674 |
| 2 1 | 2 2 | 13 | | -0.583369 |
| 2 1 | 3 2 | 14 | | 0.276953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0114 %
Double Excitation Contribution (+/-): 0.0040 % / 0.9846 %
||T1||/||T2|| : 10.0078
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 | | 0.658977 |
| 2 1 | 2 2 | 13 | | 0.677723 |
| 2 1 | 3 2 | 14 | | -0.216520 |
| 2 1 | 4 2 | 15 | | 0.206817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.0043 % / 0.7335 %
||T1||/||T2|| : 11.5996
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 | | 0.351182 |
| 2 1 | 3 2 | 14 | | 0.918204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
*******************************************************************************
--------------------------
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 0.1884622171 5.1283177979
2 0.2740074227 7.4561212544
3 0.3525644157 9.5937657743
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.828595466885694
@@ 3 2 -7.743050261297570
@@ 3 3 -7.664493268262502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5536 %
Double Excitation Contribution : 4.4464 %
||T1||/||T2|| : 4.6358
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 | | 0.822261 |
| 3 1 | 2 2 | 13 | | -0.502103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.078762 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.087756 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.073758 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.061722 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.063140 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048912 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044222 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.051862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7133 %
Double Excitation Contribution : 4.2867 %
||T1||/||T2|| : 4.7253
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 | | 0.521649 |
| 3 1 | 2 2 | 13 | | 0.800484 |
| 3 1 | 4 2 | 15 | | 0.195749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050828 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069989 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.049685 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.068675 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.075471 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071359 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.055749 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.065671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2136 %
Double Excitation Contribution : 3.7864 %
||T1||/||T2|| : 5.0409
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 | | 0.967003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061428 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083949 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.066564 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.082385 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042933 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038917
*******************************************************************************
--------------------------
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 0.1690895645 4.6011611046
2 0.2653004061 7.2191912824
3 0.3312885195 9.0148191896
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847968119492831
@@ 3 2 -7.751757277824686
@@ 3 3 -7.685769164416679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4419 %
Double Excitation Contribution (+/-): 0.0047 % / 0.5535 %
||T1||/||T2|| : 13.3480
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 | | 0.737674 |
| 3 1 | 2 2 | 13 | | -0.583369 |
| 3 1 | 3 2 | 14 | | 0.276953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.024182 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030979 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.023858 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024619 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.025293 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016094 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0114 %
Double Excitation Contribution (+/-): 0.0040 % / 0.9846 %
||T1||/||T2|| : 10.0078
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 | | 0.658977 |
| 3 1 | 2 2 | 13 | | 0.677723 |
| 3 1 | 3 2 | 14 | | -0.216520 |
| 3 1 | 4 2 | 15 | | 0.206817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032330 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040599 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029745 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.031128 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027266 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025876 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031500 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.022088 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022126 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.021863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2623 %
Double Excitation Contribution (+/-): 0.0043 % / 0.7335 %
||T1||/||T2|| : 11.5996
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 | | 0.351182 |
| 3 1 | 3 2 | 14 | | 0.918204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021023 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.018787 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018018 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032954 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035688 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.028991 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.023849 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017178
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.284
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3474846747 9.4555389913
2 0.7020337371 19.1033097492
3 0.7841685206 21.3383108999
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669573009225163
@@ 4 2 -7.315023946836294
@@ 4 3 -7.232889163343224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5954 %
Double Excitation Contribution : 4.4046 %
||T1||/||T2|| : 4.6587
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 | | 0.974401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.083296 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.093385 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.086920 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.068505 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.071457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0603 %
Double Excitation Contribution : 99.9397 %
||T1||/||T2|| : 0.0246
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 | | 0.024005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004910
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.9343 %
Double Excitation Contribution : 45.0657 %
||T1||/||T2|| : 1.1041
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 | | 0.535600 |
| 4 1 | 3 2 | 7 | | 0.506112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.449303 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.449310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.148235
Printed all double excitations greater than 0.134262
*******************************************************************************
--------------------------
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 0.3480114106 9.4698722036
2 0.7018181817 19.0974441889
3 0.7876838119 21.4339668409
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.669046273347916
@@ 4 2 -7.315239502218197
@@ 4 3 -7.229373872085364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2169 %
Double Excitation Contribution (+/-): 0.0039 % / 0.7793 %
||T1||/||T2|| : 11.2559
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 | | 0.991750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.035211 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.042301 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.035201 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.033414 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.035788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8437 %
Double Excitation Contribution (+/-): 0.0032 % / 12.1531 %
||T1||/||T2|| : 2.6882
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 | | -0.580320 |
| 4 1 | 3 2 | 7 | | -0.732843 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.239674 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.239682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.187450
Printed all double excitations greater than 0.069732
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 : -8.0170576839597079
Iter. 1: Coupled cluster CCSD energy : -8.0245322323005599
Iter. 2: Coupled cluster CCSD energy : -8.0275136938362763
Iter. 3: Coupled cluster CCSD energy : -8.0275389070555523
Iter. 4: Coupled cluster CCSD energy : -8.0275408587216841
Iter. 5: Coupled cluster CCSD energy : -8.0275509734390997
Iter. 6: Coupled cluster CCSD energy : -8.0275551924646695
Iter. 7: Coupled cluster CCSD energy : -8.0275560666539878
Iter. 8: Coupled cluster CCSD energy : -8.0275560522867444
Iter. 9: Coupled cluster CCSD energy : -8.0275559679286381
Iter. 10: Coupled cluster CCSD energy : -8.0275559248148110
Iter. 11: Coupled cluster CCSD energy : -8.0275559150366202
CCSD energy converged to within 0.10D-07 is -8.027555915037
Final 2-norm of the CC vector function: 7.65185304D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0170576840
Total CCSD energy: -8.0275559150
+--------------------------------------------+
! 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 0.1437735818 3.9122781734
2 0.2401014875 6.5334938249
3 0.2632098111 7.1623032981
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.883782333243854
@@ 1 2 -7.787454427568008
@@ 1 3 -7.764346103921599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5740 %
Double Excitation Contribution : 8.4260 %
||T1||/||T2|| : 3.2967
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 | | 0.870577 |
| 1 1 | 2 2 | 24 | | -0.209430 |
| 1 1 | 3 2 | 25 | | 0.309080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.093618 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.134419 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.115361 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.100721 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.114705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191389
Printed all double excitations greater than 0.058055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1570 %
Double Excitation Contribution : 7.8430 %
||T1||/||T2|| : 3.4279
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 | | 0.863784 |
| 1 1 | 3 2 | 25 | | 0.391220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077624 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115588 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060105 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090006 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.121452 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.104766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191997
Printed all double excitations greater than 0.056011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3035 %
Double Excitation Contribution : 7.6965 %
||T1||/||T2|| : 3.4631
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 | | -0.387685 |
| 1 1 | 2 2 | 24 | | -0.323286 |
| 1 1 | 3 2 | 25 | | 0.797166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.090235 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103235 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.094975 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093333 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.106428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192149
Printed all double excitations greater than 0.055485
--------------------------
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 0.1310093485 3.5649457182
2 0.2203042055 5.9947823790
3 0.2619010519 7.1266901496
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896546566496313
@@ 1 2 -7.807251709534551
@@ 1 3 -7.765654863087807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7720 %
Double Excitation Contribution (+/-): 0.0087 % / 1.2193 %
||T1||/||T2|| : 8.9684
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 | | 0.859093 |
| 1 1 | 2 2 | 24 | | -0.334755 |
| 1 1 | 3 2 | 25 | | 0.263535 |
| 1 1 | 4 2 | 26 | | 0.205223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037485 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.040930 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041958 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.052687 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4956 %
Double Excitation Contribution (+/-): 0.0031 % / 1.5014 %
||T1||/||T2|| : 8.0914
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 | | 0.229058 |
| 1 1 | 2 2 | 24 | | 0.807389 |
| 1 1 | 3 2 | 25 | | 0.422844 |
| 1 1 | 6 2 | 28 | | -0.243558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057216 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025331 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034633 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035813 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045611 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024817 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9451 %
Double Excitation Contribution (+/-): 0.0058 % / 2.0491 %
||T1||/||T2|| : 6.9040
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 | | -0.417901 |
| 1 1 | 2 2 | 24 | | -0.281912 |
| 1 1 | 3 2 | 25 | | 0.814699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045400 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041138 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033032 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031608 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030604 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052844 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047465 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046380 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.052823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028670
*******************************************************************************
--------------------------
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 0.1804893488 4.9113650147
2 0.2679245441 7.2905977076
3 0.3437330069 9.3534509175
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847066566283007
@@ 2 2 -7.759631370981618
@@ 2 3 -7.683822908095387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0981 %
Double Excitation Contribution : 8.9019 %
||T1||/||T2|| : 3.1990
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 | | 0.791880 |
| 2 1 | 2 2 | 13 | | -0.503658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190891
Printed all double excitations greater than 0.059672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7898 %
Double Excitation Contribution : 8.2102 %
||T1||/||T2|| : 3.3437
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 | | 0.531538 |
| 2 1 | 2 2 | 13 | | 0.768904 |
| 2 1 | 4 2 | 15 | | 0.194401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5094 %
Double Excitation Contribution : 8.4906 %
||T1||/||T2|| : 3.2829
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 | | 0.939495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058277
*******************************************************************************
--------------------------
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 0.1640894717 4.4651016598
2 0.2605043741 7.0886846132
3 0.3252099298 8.8494123483
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863466443314261
@@ 2 2 -7.767051540892659
@@ 2 3 -7.702345985250094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.0065 % / 1.5695 %
||T1||/||T2|| : 7.9026
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 | | 0.738171 |
| 2 1 | 2 2 | 13 | | -0.580852 |
| 2 1 | 3 2 | 14 | | 0.265714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0231 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9720 %
||T1||/||T2|| : 7.0416
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 | | 0.649113 |
| 2 1 | 2 2 | 13 | | 0.683310 |
| 2 1 | 3 2 | 14 | | -0.203259 |
| 2 1 | 4 2 | 15 | | 0.210545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1623 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8327 %
||T1||/||T2|| : 7.3086
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 | | 0.324438 |
| 2 1 | 3 2 | 14 | | 0.922183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027112
*******************************************************************************
--------------------------
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 0.1804893488 4.9113650147
2 0.2679245441 7.2905977076
3 0.3437330069 9.3534509175
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847066566283006
@@ 3 2 -7.759631370981618
@@ 3 3 -7.683822908095388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0981 %
Double Excitation Contribution : 8.9019 %
||T1||/||T2|| : 3.1990
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 | | 0.791880 |
| 3 1 | 2 2 | 13 | | -0.503658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091012 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108263 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.097784 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096059 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106184 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064090 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069273 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.071793 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190891
Printed all double excitations greater than 0.059672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7898 %
Double Excitation Contribution : 8.2102 %
||T1||/||T2|| : 3.3437
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 | | 0.531538 |
| 3 1 | 2 2 | 13 | | 0.768904 |
| 3 1 | 4 2 | 15 | | 0.194401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075235 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071091 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067346 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.086204 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.097888 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.097841 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087163 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5094 %
Double Excitation Contribution : 8.4906 %
||T1||/||T2|| : 3.2829
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 | | 0.939495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092191 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126702 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105118 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.129432 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121963 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058277
*******************************************************************************
--------------------------
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 0.1640894717 4.4651016598
2 0.2605043741 7.0886846132
3 0.3252099298 8.8494123483
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863466443314262
@@ 3 2 -7.767051540892659
@@ 3 3 -7.702345985250094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4240 %
Double Excitation Contribution (+/-): 0.0065 % / 1.5695 %
||T1||/||T2|| : 7.9026
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 | | 0.738171 |
| 3 1 | 2 2 | 13 | | -0.580852 |
| 3 1 | 3 2 | 14 | | 0.265714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036060 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045000 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038813 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.040899 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045239 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025284 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030834 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028190 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026674 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0231 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9720 %
||T1||/||T2|| : 7.0416
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 | | 0.649113 |
| 3 1 | 2 2 | 13 | | 0.683310 |
| 3 1 | 3 2 | 14 | | -0.203259 |
| 3 1 | 4 2 | 15 | | 0.210545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036065 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045675 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038720 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043966 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045208 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034675 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042763 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035439 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036503 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.039972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1623 %
Double Excitation Contribution (+/-): 0.0050 % / 1.8327 %
||T1||/||T2|| : 7.3086
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 | | 0.324438 |
| 3 1 | 3 2 | 14 | | 0.922183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049583 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054961 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.046673 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044672 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027112
*******************************************************************************
--------------------------
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 0.3400278346 9.2526280490
2 0.5909193690 16.0797339857
3 0.7134488577 19.4139309810
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687528080450503
@@ 4 2 -7.436636546084886
@@ 4 3 -7.314107057337940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3120 %
Double Excitation Contribution : 8.6880 %
||T1||/||T2|| : 3.2419
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 | | 0.951923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.103056 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124855 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.112615 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112187 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.191115
Printed all double excitations greater than 0.058951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0582 %
Double Excitation Contribution : 97.9418 %
||T1||/||T2|| : 0.1450
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 | | -0.043137 |
| 4 1 | 3 2 | 7 | | -0.134077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.345318 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370111 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.259328 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370111 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.342778 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251350 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.259328 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8896
Printed all single excitations greater than 0.028693
Printed all double excitations greater than 0.197931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3670 %
Double Excitation Contribution : 93.6330 %
||T1||/||T2|| : 0.2608
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 | | 0.091697 |
| 4 1 | 3 2 | 7 | | 0.232036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.499568 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.463264 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263171 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8154
Printed all single excitations greater than 0.050466
Printed all double excitations greater than 0.193528
*******************************************************************************
--------------------------
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 0.3398566109 9.2479688145
2 0.5829224302 15.8621262128
3 0.6975974742 18.9825928957
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687699304173770
@@ 4 2 -7.444633484834615
@@ 4 3 -7.329958440787781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9523 %
Double Excitation Contribution (+/-): 0.0045 % / 2.0432 %
||T1||/||T2|| : 6.9163
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 | | 0.985460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052247 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063617 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056462 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057390 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064036 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0104 % / 99.9896 %
||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 | -0.347515 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375405 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.269851 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375405 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.357986 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267707 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269851 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7833 %
Double Excitation Contribution (+/-): 0.0060 % / 99.2107 %
||T1||/||T2|| : 0.0889
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 | | -0.018815 |
| 4 1 | 2 2 | 6 | | 0.062632 |
| 4 1 | 3 2 | 7 | | 0.059608 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.513500 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.334024 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.274776 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.513500 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.334024 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.274776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.017700
Printed all double excitations greater than 0.199215
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 : -8.0275559150366202
Iter. 1: Coupled cluster CC3 energy : -8.0276370420635352
Iter. 2: Coupled cluster CC3 energy : -8.0276516701082041
Iter. 3: Coupled cluster CC3 energy : -8.0276566804576746
Iter. 4: Coupled cluster CC3 energy : -8.0276578660512978
Iter. 5: Coupled cluster CC3 energy : -8.0276578596517094
CC3 energy converged to within 0.10D-07 is -8.027657859652
Final 2-norm of the CC vector function: 7.48857767D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0275559150
Total CC3 energy: -8.0276578597
+--------------------------------------------+
! 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= 0.263210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1435269734 3.9055676179
2 0.2400705632 6.5326523331
3 0.2631226890 7.1599325847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884130886244312
@@ 1 2 -7.787587296438110
@@ 1 3 -7.764535170653296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4147 %
Double Excitation Contribution : 8.5853 %
||T1||/||T2|| : 3.2631
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 | | 0.869429 |
| 1 1 | 2 2 | 24 | | -0.209883 |
| 1 1 | 3 2 | 25 | | 0.309263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0801 %
Double Excitation Contribution : 7.9199 %
||T1||/||T2|| : 3.4098
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 | | 0.863253 |
| 1 1 | 3 2 | 25 | | 0.391343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1924 %
Double Excitation Contribution : 7.8076 %
||T1||/||T2|| : 3.4363
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 | | -0.388660 |
| 1 1 | 2 2 | 24 | | -0.321975 |
| 1 1 | 3 2 | 25 | | 0.796509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192034
Printed all double excitations greater than 0.055884
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= 0.263123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143527 3.905568
2 0.240071 6.532652
3 0.263123 7.159933
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 -7.764535168520013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4147 %
Double Excitation Contribution : 8.5853 %
||T1||/||T2|| : 3.2631
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 | | 0.869429 |
| 1 1 | 2 2 | 24 | | -0.209883 |
| 1 1 | 3 2 | 25 | | 0.309263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0801 %
Double Excitation Contribution : 7.9199 %
||T1||/||T2|| : 3.4098
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 | | 0.863253 |
| 1 1 | 3 2 | 25 | | 0.391343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1924 %
Double Excitation Contribution : 7.8076 %
||T1||/||T2|| : 3.4363
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 | | -0.388660 |
| 1 1 | 2 2 | 24 | | -0.321975 |
| 1 1 | 3 2 | 25 | | 0.796509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091176 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104339 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.095900 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.093949 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.107028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192034
Printed all double excitations greater than 0.055884
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= 0.240071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143528 3.905598
2 0.240071 6.532656
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 -7.787587160419813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4147 %
Double Excitation Contribution : 8.5853 %
||T1||/||T2|| : 3.2631
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 | | 0.869429 |
| 1 1 | 2 2 | 24 | | -0.209882 |
| 1 1 | 3 2 | 25 | | 0.309264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0801 %
Double Excitation Contribution : 7.9199 %
||T1||/||T2|| : 3.4097
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 | | 0.863253 |
| 1 1 | 3 2 | 25 | | 0.391343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.078344 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116341 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.060205 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090586 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.122022 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143533 3.905721
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.884125252343117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4147 %
Double Excitation Contribution : 8.5853 %
||T1||/||T2|| : 3.2631
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 | | 0.869429 |
| 1 1 | 2 2 | 24 | | -0.209882 |
| 1 1 | 3 2 | 25 | | 0.309264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.094769 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.135873 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.116507 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.101531 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.115323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191222
Printed all double excitations greater than 0.058601
--------------------------
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= 0.261901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310059872 3.5648542503
2 0.2203272296 5.9954088956
3 0.2618451439 7.1251688140
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896651872495164
@@ 1 2 -7.807330630087988
@@ 1 3 -7.765812715757096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
||T1||/||T2|| : 8.8946
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 | | 0.859017 |
| 1 1 | 2 2 | 24 | | -0.334350 |
| 1 1 | 3 2 | 25 | | 0.264137 |
| 1 1 | 4 2 | 26 | | 0.204921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
||T1||/||T2|| : 8.0385
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 | | 0.227896 |
| 1 1 | 2 2 | 24 | | 0.807484 |
| 1 1 | 3 2 | 25 | | 0.422950 |
| 1 1 | 6 2 | 28 | | -0.243585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9138 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0800 %
||T1||/||T2|| : 6.8509
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 | | -0.418367 |
| 1 1 | 2 2 | 24 | | -0.282412 |
| 1 1 | 3 2 | 25 | | 0.814219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028887
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= 0.261845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131006 3.564854
2 0.220327 5.995409
3 0.261845 7.125169
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 -7.765812717329541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
||T1||/||T2|| : 8.8946
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 | | 0.859017 |
| 1 1 | 2 2 | 24 | | -0.334350 |
| 1 1 | 3 2 | 25 | | 0.264137 |
| 1 1 | 4 2 | 26 | | 0.204921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037855 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
||T1||/||T2|| : 8.0385
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 | | 0.227896 |
| 1 1 | 2 2 | 24 | | 0.807484 |
| 1 1 | 3 2 | 25 | | 0.422950 |
| 1 1 | 6 2 | 28 | | -0.243585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025489 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9138 %
Double Excitation Contribution (+/-): 0.0061 % / 2.0800 %
||T1||/||T2|| : 6.8509
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 | | -0.418367 |
| 1 1 | 2 2 | 24 | | -0.282412 |
| 1 1 | 3 2 | 25 | | 0.814219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045790 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041769 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.033235 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031824 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030708 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053315 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.047888 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.046699 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.053115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028887
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= 0.220327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131005 3.564822
2 0.220326 5.995384
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.807331551878469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
||T1||/||T2|| : 8.8946
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 | | 0.859017 |
| 1 1 | 2 2 | 24 | | -0.334348 |
| 1 1 | 3 2 | 25 | | 0.264138 |
| 1 1 | 4 2 | 26 | | 0.204921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.0032 % / 1.5207 %
||T1||/||T2|| : 8.0385
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 | | 0.227894 |
| 1 1 | 2 2 | 24 | | 0.807485 |
| 1 1 | 3 2 | 25 | | 0.422949 |
| 1 1 | 6 2 | 28 | | -0.243586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057762 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025488 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.024691 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034857 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.035991 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045771 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025041 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131002 3.564756
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.896655469165572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7518 %
Double Excitation Contribution (+/-): 0.0092 % / 1.2391 %
||T1||/||T2|| : 8.8946
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 | | 0.859017 |
| 1 1 | 2 2 | 24 | | -0.334348 |
| 1 1 | 3 2 | 25 | | 0.264138 |
| 1 1 | 4 2 | 26 | | 0.204921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037856 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.041342 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.042218 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.053021 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.022852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022345
*******************************************************************************
--------------------------
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= 0.343733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803645372 4.9079687183
2 0.2678446629 7.2884240313
3 0.3436979061 9.3524957759
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847293322501033
@@ 2 2 -7.759813196732701
@@ 2 3 -7.683959953520384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9800 %
Double Excitation Contribution : 9.0200 %
||T1||/||T2|| : 3.1759
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 | | 0.790834 |
| 2 1 | 2 2 | 13 | | -0.504033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6843 %
Double Excitation Contribution : 8.3157 %
||T1||/||T2|| : 3.3204
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 | | 0.532201 |
| 2 1 | 2 2 | 13 | | 0.767736 |
| 2 1 | 4 2 | 15 | | 0.194555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4132 %
Double Excitation Contribution : 8.5868 %
||T1||/||T2|| : 3.2628
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 | | 0.939026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191220
Printed all double excitations greater than 0.058607
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= 0.343698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180365 4.907969
2 0.267845 7.288424
3 0.343698 9.352496
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 -7.683959952895619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9800 %
Double Excitation Contribution : 9.0200 %
||T1||/||T2|| : 3.1759
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 | | 0.790834 |
| 2 1 | 2 2 | 13 | | -0.504033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6843 %
Double Excitation Contribution : 8.3157 %
||T1||/||T2|| : 3.3204
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 | | 0.532201 |
| 2 1 | 2 2 | 13 | | 0.767736 |
| 2 1 | 4 2 | 15 | | 0.194555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4132 %
Double Excitation Contribution : 8.5868 %
||T1||/||T2|| : 3.2628
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 | | 0.939026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191220
Printed all double excitations greater than 0.058607
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= 0.267845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180367 4.908042
2 0.267847 7.288478
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 -7.759811202553975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9801 %
Double Excitation Contribution : 9.0199 %
||T1||/||T2|| : 3.1759
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 | | 0.790842 |
| 2 1 | 2 2 | 13 | | -0.504021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6842 %
Double Excitation Contribution : 8.3158 %
||T1||/||T2|| : 3.3204
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 | | 0.532189 |
| 2 1 | 2 2 | 13 | | 0.767744 |
| 2 1 | 4 2 | 15 | | 0.194556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180370 4.908125
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 -7.847287590979402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9801 %
Double Excitation Contribution : 9.0199 %
||T1||/||T2|| : 3.1759
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 | | 0.790842 |
| 2 1 | 2 2 | 13 | | -0.504021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
*******************************************************************************
--------------------------
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= 0.325210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640476687 4.4639641413
2 0.2604712307 7.0877827354
3 0.3251915905 8.8489133110
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863610190967109
@@ 2 2 -7.767186628908364
@@ 2 3 -7.702466269148996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8436
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 | | 0.737827 |
| 2 1 | 2 2 | 13 | | -0.581064 |
| 2 1 | 3 2 | 14 | | 0.265558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649314 |
| 2 1 | 2 2 | 13 | | 0.683009 |
| 2 1 | 3 2 | 14 | | -0.202807 |
| 2 1 | 4 2 | 15 | | 0.210729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1350 %
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
||T1||/||T2|| : 7.2539
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 | | 0.323754 |
| 2 1 | 3 2 | 14 | | 0.922274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.325192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164048 4.463964
2 0.260471 7.087783
3 0.325192 8.848913
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 -7.702466269646965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8436
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 | | 0.737827 |
| 2 1 | 2 2 | 13 | | -0.581064 |
| 2 1 | 3 2 | 14 | | 0.265558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649314 |
| 2 1 | 2 2 | 13 | | 0.683009 |
| 2 1 | 3 2 | 14 | | -0.202807 |
| 2 1 | 4 2 | 15 | | 0.210729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1350 %
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
||T1||/||T2|| : 7.2539
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 | | 0.323754 |
| 2 1 | 3 2 | 14 | | 0.922274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.260471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164047 4.463933
2 0.260470 7.087741
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.767188161255596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8435
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 | | 0.737831 |
| 2 1 | 2 2 | 13 | | -0.581060 |
| 2 1 | 3 2 | 14 | | 0.265557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649309 |
| 2 1 | 2 2 | 13 | | 0.683012 |
| 2 1 | 3 2 | 14 | | -0.202809 |
| 2 1 | 4 2 | 15 | | 0.210730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164045 4.463889
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.863612953330662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8435
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 | | 0.737831 |
| 2 1 | 2 2 | 13 | | -0.581060 |
| 2 1 | 3 2 | 14 | | 0.265557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
*******************************************************************************
--------------------------
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= 0.343733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803645372 4.9079687183
2 0.2678446629 7.2884240313
3 0.3436979061 9.3524957759
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847293322501034
@@ 3 2 -7.759813196732701
@@ 3 3 -7.683959953520385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9800 %
Double Excitation Contribution : 9.0200 %
||T1||/||T2|| : 3.1759
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 | | 0.790834 |
| 3 1 | 2 2 | 13 | | -0.504033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6843 %
Double Excitation Contribution : 8.3157 %
||T1||/||T2|| : 3.3204
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 | | 0.532201 |
| 3 1 | 2 2 | 13 | | 0.767736 |
| 3 1 | 4 2 | 15 | | 0.194555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4132 %
Double Excitation Contribution : 8.5868 %
||T1||/||T2|| : 3.2628
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 | | 0.939026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191220
Printed all double excitations greater than 0.058607
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= 0.343698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180365 4.907969
2 0.267845 7.288424
3 0.343698 9.352496
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 -7.683959952895620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9800 %
Double Excitation Contribution : 9.0200 %
||T1||/||T2|| : 3.1759
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 | | 0.790834 |
| 3 1 | 2 2 | 13 | | -0.504033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091948 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109031 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098431 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096507 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106557 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064953 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070015 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072461 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6843 %
Double Excitation Contribution : 8.3157 %
||T1||/||T2|| : 3.3204
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 | | 0.532201 |
| 3 1 | 2 2 | 13 | | 0.767736 |
| 3 1 | 4 2 | 15 | | 0.194555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075820 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071542 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067691 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087196 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098622 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098550 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087594 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4132 %
Double Excitation Contribution : 8.5868 %
||T1||/||T2|| : 3.2628
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 | | 0.939026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093155 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127648 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.105846 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.130074 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.122419 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.063147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191220
Printed all double excitations greater than 0.058607
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= 0.267845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180367 4.908042
2 0.267847 7.288478
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 -7.759811202553976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9801 %
Double Excitation Contribution : 9.0199 %
||T1||/||T2|| : 3.1759
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 | | 0.790842 |
| 3 1 | 2 2 | 13 | | -0.504021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6842 %
Double Excitation Contribution : 8.3158 %
||T1||/||T2|| : 3.3204
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 | | 0.532189 |
| 3 1 | 2 2 | 13 | | 0.767744 |
| 3 1 | 4 2 | 15 | | 0.194556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075818 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.071540 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067690 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.087197 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.098623 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.098551 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.087595 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.104959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180370 4.908125
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 -7.847287590979402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9801 %
Double Excitation Contribution : 9.0199 %
||T1||/||T2|| : 3.1759
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 | | 0.790842 |
| 3 1 | 2 2 | 13 | | -0.504021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.091949 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.109032 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.098432 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096508 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.106558 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064952 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070013 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.072460 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.070928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060066
*******************************************************************************
--------------------------
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= 0.325210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1640476687 4.4639641413
2 0.2604712307 7.0877827354
3 0.3251915905 8.8489133110
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863610190967109
@@ 3 2 -7.767186628908365
@@ 3 3 -7.702466269148996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8436
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 | | 0.737827 |
| 3 1 | 2 2 | 13 | | -0.581064 |
| 3 1 | 3 2 | 14 | | 0.265558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649314 |
| 3 1 | 2 2 | 13 | | 0.683009 |
| 3 1 | 3 2 | 14 | | -0.202807 |
| 3 1 | 4 2 | 15 | | 0.210729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1350 %
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
||T1||/||T2|| : 7.2539
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 | | 0.323754 |
| 3 1 | 3 2 | 14 | | 0.922274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.325192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164048 4.463964
2 0.260471 7.087783
3 0.325192 8.848913
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 -7.702466269646965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8436
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 | | 0.737827 |
| 3 1 | 2 2 | 13 | | -0.581064 |
| 3 1 | 3 2 | 14 | | 0.265558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028489 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649314 |
| 3 1 | 2 2 | 13 | | 0.683009 |
| 3 1 | 3 2 | 14 | | -0.202807 |
| 3 1 | 4 2 | 15 | | 0.210729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045405 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035738 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1350 %
Double Excitation Contribution (+/-): 0.0053 % / 1.8597 %
||T1||/||T2|| : 7.2539
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 | | 0.323754 |
| 3 1 | 3 2 | 14 | | 0.922274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050131 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.055401 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.047028 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.044934 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.052970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027313
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= 0.260471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164047 4.463933
2 0.260470 7.087741
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.767188161255596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8435
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 | | 0.737831 |
| 3 1 | 2 2 | 13 | | -0.581060 |
| 3 1 | 3 2 | 14 | | 0.265557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9968 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9980 %
||T1||/||T2|| : 6.9943
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 | | 0.649309 |
| 3 1 | 2 2 | 13 | | 0.683012 |
| 3 1 | 3 2 | 14 | | -0.202809 |
| 3 1 | 4 2 | 15 | | 0.210730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036459 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046022 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039003 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044213 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045404 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.035079 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.043122 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.035739 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.036728 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.040169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028307
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164045 4.463889
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.863612953330660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution (+/-): 0.0068 % / 1.5926 %
||T1||/||T2|| : 7.8435
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 | | 0.737831 |
| 3 1 | 2 2 | 13 | | -0.581060 |
| 3 1 | 3 2 | 14 | | 0.265557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036479 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045376 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.039125 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041130 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.045439 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025652 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031179 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.028488 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.026893 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025294
*******************************************************************************
--------------------------
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= 0.713449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3399689988 9.2510270467
2 0.5865038067 15.9595804251
3 0.7092673185 19.3001455112
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687688860821083
@@ 4 2 -7.441154052936163
@@ 4 3 -7.318390541155550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1994 %
Double Excitation Contribution : 8.8006 %
||T1||/||T2|| : 3.2191
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 | | 0.951323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.059332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9551 %
Double Excitation Contribution : 98.0449 %
||T1||/||T2|| : 0.1412
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 | | -0.043283 |
| 4 1 | 3 2 | 7 | | -0.130272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346821 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257563 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344456 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249971 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8900
Printed all single excitations greater than 0.027965
Printed all double excitations greater than 0.198035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7355 %
Double Excitation Contribution : 94.2645 %
||T1||/||T2|| : 0.2467
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 | | 0.086481 |
| 4 1 | 3 2 | 7 | | 0.220340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501164 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470320 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263299 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8167
Printed all single excitations greater than 0.047898
Printed all double excitations greater than 0.194180
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= 0.709267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339969 9.251030
2 0.586508 15.959706
3 0.709272 19.300266
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.318386114045480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1994 %
Double Excitation Contribution : 8.8006 %
||T1||/||T2|| : 3.2191
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 | | 0.951323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104149 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125807 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113364 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112785 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.059332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9551 %
Double Excitation Contribution : 98.0449 %
||T1||/||T2|| : 0.1412
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 | | -0.043283 |
| 4 1 | 3 2 | 7 | | -0.130273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346819 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371956 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257562 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371956 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344458 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249972 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257563 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8900
Printed all single excitations greater than 0.027965
Printed all double excitations greater than 0.198035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7355 %
Double Excitation Contribution : 94.2645 %
||T1||/||T2|| : 0.2467
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 | | 0.086481 |
| 4 1 | 3 2 | 7 | | 0.220340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.501165 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.470319 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.263298 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.263295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8167
Printed all single excitations greater than 0.047898
Printed all double excitations greater than 0.194180
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= 0.586508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339972 9.251116
2 0.586639 15.963270
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= 0.586639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339972 9.251116
2 0.586639 15.963266
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.441018597999398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1995 %
Double Excitation Contribution : 8.8005 %
||T1||/||T2|| : 3.2192
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 | | 0.951324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104152 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125809 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113366 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112786 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.059331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9559 %
Double Excitation Contribution : 98.0441 %
||T1||/||T2|| : 0.1412
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 | | -0.043266 |
| 4 1 | 3 2 | 7 | | -0.130305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.346794 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.371933 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.257592 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.371933 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.344442 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249986 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.257592 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8900
Printed all single excitations greater than 0.027971
Printed all double excitations greater than 0.198034
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339979 9.251295
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.687679027162974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2071 %
Double Excitation Contribution : 8.7929 %
||T1||/||T2|| : 3.2207
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 | | 0.951365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.104067 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.125733 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.113309 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.112744 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.124511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059306
*******************************************************************************
--------------------------
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= 0.697597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3398412672 9.2475512930
2 0.5783700408 15.7382493950
3 0.6931370623 18.8612189115
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687816592421276
@@ 4 2 -7.449287818877522
@@ 4 3 -7.334520797386853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
||T1||/||T2|| : 6.8661
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 | | 0.985309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
||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 | -0.348461 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7223 %
Double Excitation Contribution (+/-): 0.0060 % / 99.2717 %
||T1||/||T2|| : 0.0853
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 | | -0.018679 |
| 4 1 | 2 2 | 6 | | 0.060624 |
| 4 1 | 3 2 | 7 | | 0.056533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.016997
Printed all double excitations greater than 0.199276
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= 0.693137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339841 9.247547
2 0.578375 15.738387
3 0.693142 18.861354
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.334515816977700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
||T1||/||T2|| : 6.8661
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 | | 0.985309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
||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 | -0.348461 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376969 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267796 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376969 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360082 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266340 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267796 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7223 %
Double Excitation Contribution (+/-): 0.0060 % / 99.2717 %
||T1||/||T2|| : 0.0853
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 | | -0.018679 |
| 4 1 | 2 2 | 6 | | 0.060624 |
| 4 1 | 3 2 | 7 | | 0.056533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.515929 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.330244 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.276822 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.515929 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.330244 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.276822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.016997
Printed all double excitations greater than 0.199276
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= 0.578375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339837 9.247445
2 0.578501 15.741816
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= 0.578501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339837 9.247445
2 0.578501 15.741812
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.449156890746742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9228 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0723 %
||T1||/||T2|| : 6.8661
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 | | 0.985309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052902 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064188 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056937 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057746 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064343 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0103 % / 99.9897 %
||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 | -0.348443 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.376947 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.267828 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.376947 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.360064 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.266355 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.267828 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.266355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
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= 0.339837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339843 9.247593
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.687815066344372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9246 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0706 %
||T1||/||T2|| : 6.8690
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 | | 0.985318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052856 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.064147 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.056908 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.057726 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.064332 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028812
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9729721911
Total MP2 energy: -8.0169417060
Total CC2 energy: -8.0170576840
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1519203 | 4.13396 | 33342.661 | 96.20 |
| ^1A1 | 2 | 0.2475792 | 6.73697 | 54337.352 | 96.40 |
| ^1A1 | 3 | 0.2685713 | 7.30820 | 58944.580 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1339739 | 3.64561 | 29403.863 | 99.48 |
| ^3A1 | 2 | 0.2234948 | 6.08160 | 49051.434 | 99.32 |
| ^3A1 | 3 | 0.2673062 | 7.27377 | 58666.925 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 |
| ^1B1 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 |
| ^1B1 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 |
| ^3B1 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 |
| ^3B1 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1884622 | 5.12832 | 41362.675 | 95.55 |
| ^1B2 | 2 | 0.2740074 | 7.45612 | 60137.678 | 95.71 |
| ^1B2 | 3 | 0.3525644 | 9.59377 | 77378.944 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1690896 | 4.60116 | 37110.869 | 99.44 |
| ^3B2 | 2 | 0.2653004 | 7.21919 | 58226.708 | 99.01 |
| ^3B2 | 3 | 0.3312885 | 9.01482 | 72709.425 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3474847 | 9.45554 | 76264.070 | 95.60 |
| ^1A2 | 2 | 0.7020337 | 19.10331 | 154078.594 | 0.06 |
| ^1A2 | 3 | 0.7841685 | 21.33831 | 172105.095 | 54.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3480114 | 9.46987 | 76379.675 | 99.22 |
| ^3A2 | 2 | 0.7018182 | 19.09744 | 154031.285 | 0.00 |
| ^3A2 | 3 | 0.7876838 | 21.43397 | 172876.613 | 87.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8651373427
2 ^1A1 -7.7694784896
3 ^1A1 -7.7484864133
1 ^3A1 -7.8830838255
2 ^3A1 -7.7935629023
3 ^3A1 -7.7497515017
1 ^1B1 -7.8285954669
2 ^1B1 -7.7430502613
3 ^1B1 -7.6644932683
1 ^3B1 -7.8479681195
2 ^3B1 -7.7517572778
3 ^3B1 -7.6857691644
1 ^1B2 -7.8285954669
2 ^1B2 -7.7430502613
3 ^1B2 -7.6644932683
1 ^3B2 -7.8479681195
2 ^3B2 -7.7517572778
3 ^3B2 -7.6857691644
1 ^1A2 -7.6695730092
2 ^1A2 -7.3150239468
3 ^1A2 -7.2328891633
1 ^3A2 -7.6690462733
2 ^3A2 -7.3152395022
3 ^3A2 -7.2293738721
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0170576840
Total CCSD energy: -8.0275559150
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1437736 | 3.91228 | 31554.654 | 91.57 |
| ^1A1 | 2 | 0.2401015 | 6.53349 | 52696.185 | 92.16 |
| ^1A1 | 3 | 0.2632098 | 7.16230 | 57767.876 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1310093 | 3.56495 | 28753.228 | 98.77 |
| ^3A1 | 2 | 0.2203042 | 5.99478 | 48351.184 | 98.50 |
| ^3A1 | 3 | 0.2619011 | 7.12669 | 57480.636 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 |
| ^1B1 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 |
| ^1B1 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 |
| ^3B1 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 |
| ^3B1 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804893 | 4.91137 | 39612.833 | 91.10 |
| ^1B2 | 2 | 0.2679245 | 7.29060 | 58802.640 | 91.79 |
| ^1B2 | 3 | 0.3437330 | 9.35345 | 75440.674 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1640895 | 4.46510 | 36013.476 | 98.42 |
| ^3B2 | 2 | 0.2605044 | 7.08868 | 57174.101 | 98.02 |
| ^3B2 | 3 | 0.3252099 | 8.84941 | 71375.329 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3400278 | 9.25263 | 74627.483 | 91.31 |
| ^1A2 | 2 | 0.5909194 | 16.07973 | 129691.809 | 2.06 |
| ^1A2 | 3 | 0.7134489 | 19.41393 | 156583.924 | 6.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3398566 | 9.24797 | 74589.904 | 97.95 |
| ^3A2 | 2 | 0.5829224 | 15.86213 | 127936.684 | 0.00 |
| ^3A2 | 3 | 0.6975975 | 18.98259 | 153104.947 | 0.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8837823332
2 ^1A1 -7.7874544276
3 ^1A1 -7.7643461039
1 ^3A1 -7.8965465665
2 ^3A1 -7.8072517095
3 ^3A1 -7.7656548631
1 ^1B1 -7.8470665663
2 ^1B1 -7.7596313710
3 ^1B1 -7.6838229081
1 ^3B1 -7.8634664433
2 ^3B1 -7.7670515409
3 ^3B1 -7.7023459853
1 ^1B2 -7.8470665663
2 ^1B2 -7.7596313710
3 ^1B2 -7.6838229081
1 ^3B2 -7.8634664433
2 ^3B2 -7.7670515409
3 ^3B2 -7.7023459853
1 ^1A2 -7.6875280805
2 ^1A2 -7.4366365461
3 ^1A2 -7.3141070573
1 ^3A2 -7.6876993042
2 ^3A2 -7.4446334848
3 ^3A2 -7.3299584408
Total SCF energy: -7.9729721911
Total RSTAR energy: -8.0275559150
Total CC3 energy: -8.0276578597
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1435326 | 3.90572 | 31501.766 | 91.41 |
| ^1A1 | 2 | 0.2400707 | 6.53266 | 52689.428 | 92.08 |
| ^1A1 | 3 | 0.2631227 | 7.15993 | 57748.755 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1310024 | 3.56476 | 28751.701 | 98.75 |
| ^3A1 | 2 | 0.2203263 | 5.99538 | 48356.035 | 98.48 |
| ^3A1 | 3 | 0.2618451 | 7.12517 | 57468.366 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 |
| ^1B1 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 |
| ^1B1 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 |
| ^3B1 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 |
| ^3B1 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1803703 | 4.90812 | 39586.698 | 90.98 |
| ^1B2 | 2 | 0.2678467 | 7.28848 | 58785.546 | 91.68 |
| ^1B2 | 3 | 0.3436979 | 9.35250 | 75432.971 | 91.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1640449 | 4.46389 | 36003.695 | 98.40 |
| ^3B2 | 2 | 0.2604697 | 7.08774 | 57166.491 | 98.00 |
| ^3B2 | 3 | 0.3251916 | 8.84891 | 71371.304 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3399788 | 9.25129 | 74616.728 | 91.21 |
| ^1A2 | 2 | 0.5866393 | 15.96327 | 128752.435 | 1.96 |
| ^1A2 | 3 | 0.7092717 | 19.30027 | 155667.153 | 5.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3398428 | 9.24759 | 74586.871 | 97.92 |
| ^3A2 | 2 | 0.5785010 | 15.74181 | 126966.286 | 0.00 |
| ^3A2 | 3 | 0.6931420 | 18.86135 | 152127.093 | 0.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8841252523
2 ^1A1 -7.7875871604
3 ^1A1 -7.7645351685
1 ^3A1 -7.8966554692
2 ^3A1 -7.8073315519
3 ^3A1 -7.7658127173
1 ^1B1 -7.8472875910
2 ^1B1 -7.7598112026
3 ^1B1 -7.6839599529
1 ^3B1 -7.8636129533
2 ^3B1 -7.7671881613
3 ^3B1 -7.7024662696
1 ^1B2 -7.8472875910
2 ^1B2 -7.7598112026
3 ^1B2 -7.6839599529
1 ^3B2 -7.8636129533
2 ^3B2 -7.7671881613
3 ^3B2 -7.7024662696
1 ^1A2 -7.6876790272
2 ^1A2 -7.4410185980
3 ^1A2 -7.3183861140
1 ^3A2 -7.6878150663
2 ^3A2 -7.4491568907
3 ^3A2 -7.3345158170
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 610.886 104.670
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 12 seconds
Total wall time used in DALTON: 1 minute 45 seconds
Date and time (Linux) : Wed Oct 9 17:25:51 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink