loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/LIH/TZ/lih_lih-30.out

8392 lines
352 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 17:24:13 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 -0.37681195 Isotope 1
1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.220946 0.000000 1.000000 0.000000
IC 2.220946 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 227551.20 MHz ( 7.590291 cm-1)
@ Nuclear repulsion energy : 1.000000000000 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 1.49275221 3.79419743 12.65608032
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
-2.483663 -0.580636 -0.169554 -0.070147
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 17:24:13 2019
Host name : nazare077.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 -7.93916417739 7.14D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.963196
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98325828004 1.53D-01 -4.41D-02 2 0 0 0
Virial theorem: -V/T = 1.993591
@ MULPOP Li 0.46; H -0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98663508434 2.31D-02 -3.38D-03 2 0 0 0
Virial theorem: -V/T = 1.999029
@ MULPOP Li 0.36; H -0.36;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98675076659 3.11D-03 -1.16D-04 2 0 0 0
Virial theorem: -V/T = 1.999451
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 5 -7.98675427998 5.36D-04 -3.51D-06 2 0 0 0
Virial theorem: -V/T = 1.999395
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98675442136 1.40D-04 -1.41D-07 2 0 0 0
Virial theorem: -V/T = 1.999386
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98675443309 3.20D-05 -1.17D-08 2 0 0 0
Virial theorem: -V/T = 1.999383
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98675443373 1.96D-06 -6.41D-10 2 0 0 0
Virial theorem: -V/T = 1.999382
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98675443373 2.57D-07 -1.50D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986754433728 2.57D-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 -2.44478320 -0.30178834 -0.00085042 0.07258291 0.10338076
0.19065724 0.22874267 0.29881914 0.38622173 0.41760932
0.57687779 0.72172722 0.77800061 0.82937165 0.91976246
1.07983173 1.34819947 1.63088714 2.63008642 3.69225064
3.88497160 4.63060285
2 B1 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
4.38338320
3 B2 0.03435673 0.12177214 0.23391355 0.36979332 0.72035283
0.75415133 0.75427461 0.94443487 1.33832658 3.75683335
4.38338320
4 A2 0.22874267 0.72172722 0.77800061 3.69225064
E(LUMO) : -0.00085042 au (symmetry 1)
- E(HOMO) : -0.30178834 au (symmetry 1)
------------------------------------------
gap : 0.30093792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.194 0.025
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986754433728
@ Nuclear repulsion: 1.000000000000
@ Electronic energy: -8.986754433728
@ Final gradient norm: 0.000000257389
Date and time (Linux) : Wed Oct 9 17:24:13 2019
Host name : nazare077.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 0.9963 -0.0069 0.0252 0.0039 -0.0679 -0.0525 -0.0000
2 Li :s -0.0141 0.6644 -0.2262 -0.1468 -0.9989 -0.6331 -0.0000
3 Li :s -0.0039 -0.0947 0.3913 0.2401 -1.2196 -0.6020 0.0000
4 Li :s 0.0079 -0.2377 -1.0034 -0.4566 3.0492 0.9512 0.0000
5 Li :pz -0.0963 0.6300 0.3685 0.0989 0.4027 0.2377 0.0000
6 Li :pz 0.0467 -0.2445 -0.0766 1.1531 0.4148 -1.2958 0.0000
7 Li :pz 0.0376 -0.2251 0.3551 -1.4524 -0.3721 0.4166 -0.0000
8 Li :dxx 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 0.1192
9 Li :dyy 0.0023 -0.0118 -0.0221 0.0085 0.0714 0.0807 -0.1192
10 Li :dzz -0.0054 0.0113 -0.0178 -0.0417 0.1020 -0.0495 -0.0000
11 Li :dxx 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 -0.5805
12 Li :dyy 0.0005 -0.0133 0.0673 -0.0312 -0.2616 -0.3420 0.5805
13 Li :dzz 0.0004 -0.0043 0.0202 0.1317 -0.3595 0.3675 0.0000
14 Li :fxxz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 0.0236
15 Li :fyyz 0.0029 -0.0053 0.0027 -0.0360 -0.0077 0.0545 -0.0236
16 Li :fzzz 0.0002 -0.0001 0.0013 -0.0355 -0.0012 0.0446 0.0000
17 H :s -0.0037 0.7128 0.1170 0.1888 -0.0736 0.3143 0.0000
18 H :s 0.0231 -0.0731 -0.0056 0.0097 0.0513 -0.2359 0.0000
19 H :s 0.0063 0.0443 0.0435 -0.1709 -0.1709 0.3649 -0.0000
21 H :pz -0.0083 -0.0104 -0.0015 -0.0290 0.0444 -0.0429 0.0000
24 H :dzz -0.0003 0.0015 0.0001 0.0006 -0.0046 0.0159 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0081 0.1420 0.0738 0.0855 0.0000
2 Li :s 0.2077 -0.1746 -0.4334 -0.0549 0.0000
3 Li :s 2.2241 1.9512 -1.8230 1.1978 0.0000
4 Li :s 0.0059 -1.6307 -1.0768 -0.1347 -0.0000
5 Li :pz -1.4194 2.1116 -2.7950 -0.3378 0.0000
6 Li :pz 4.9083 -0.1664 0.4626 1.6235 0.0000
7 Li :pz -0.3512 -0.7410 0.8549 -0.0178 -0.0000
8 Li :dxx 0.0727 -0.1549 -0.1528 -0.3425 0.6178
9 Li :dyy 0.0727 -0.1549 -0.1528 -0.3425 -0.6178
10 Li :dzz -0.1248 -0.4118 -0.1406 0.4177 -0.0000
11 Li :dxx -0.3630 0.3963 0.6134 0.2543 -0.3989
12 Li :dyy -0.3630 0.3963 0.6134 0.2543 0.3989
13 Li :dzz 1.2821 1.4405 -0.4439 0.1358 0.0000
14 Li :fxxz -0.0895 0.1237 -0.1386 -0.0402 -0.2681
15 Li :fyyz -0.0895 0.1237 -0.1386 -0.0402 0.2681
16 Li :fzzz -0.0708 0.0975 -0.1666 -0.0206 -0.0000
17 H :s -0.4330 -0.3189 0.2581 -0.0009 -0.0000
18 H :s 0.5829 0.4911 -0.6674 1.2976 0.0000
19 H :s -4.3533 -3.0095 4.2764 -2.9355 -0.0000
20 H :pz 0.0004 0.0013 0.0309 -0.0254 -0.0000
21 H :pz 0.0008 -0.0829 -0.1009 0.2374 -0.0000
22 H :dxx -0.0184 -0.0182 0.0351 -0.0544 0.0026
23 H :dyy -0.0184 -0.0182 0.0351 -0.0544 -0.0026
24 H :dzz -0.0196 -0.0090 0.0257 -0.0637 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
2 Li :px -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
3 Li :px 0.9768 -1.2858 -0.2028 0.6305 0.0558 -0.0000 0.0378
4 Li :dxz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
5 Li :dxz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
6 Li :fxxx 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
7 Li :fxyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
8 Li :fxzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
9 H :px 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
10 H :px 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
11 H :dxz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
Orbital 8 9 10
1 Li :px -5.8754 -0.7161 -0.6457
2 Li :px 1.5939 0.4619 0.4139
3 Li :px 2.6773 0.2562 0.2247
4 Li :dxz 0.0192 -0.8194 -0.3197
5 Li :dxz 0.0110 -0.0377 0.1734
6 Li :fxxx 0.4312 0.0628 0.0226
7 Li :fxyy 0.4312 0.0628 0.0226
8 Li :fxzz 0.4451 -0.5979 -0.0905
9 H :px 0.0040 -0.1309 0.3778
10 H :px -0.0398 1.6861 -0.0077
11 H :dxz 0.0079 -0.0040 -0.9792
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3572 0.3365 0.3474 -3.6467 -0.2385 0.0000 -0.1508
2 Li :py -0.4394 1.5770 -0.0009 4.0889 0.2487 -0.0000 0.1540
3 Li :py 0.9768 -1.2858 -0.2028 0.6305 0.0558 0.0000 0.0378
4 Li :dyz 0.0185 0.0065 -0.2275 0.1117 -1.0925 0.0000 -0.8735
5 Li :dyz -0.0983 -0.1818 1.1338 -0.0167 0.7657 0.0000 0.5327
6 Li :fxxy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 0.6124 0.1163
7 Li :fyyy 0.0152 -0.0551 0.0049 -0.1947 -0.1145 -0.2041 0.1163
8 Li :fyzz 0.0162 -0.0527 -0.0290 -0.2070 0.4231 0.0000 -0.4960
9 H :py 0.0002 0.0014 0.0101 -0.0014 0.0123 0.0000 -0.0068
10 H :py 0.0070 0.0140 -0.0006 -0.0005 -0.1391 -0.0000 -0.0336
11 H :dyz 0.0006 -0.0004 -0.0077 0.0011 0.0084 -0.0000 -0.0340
Orbital 8 9 10
1 Li :py -5.8754 -0.7161 -0.6457
2 Li :py 1.5939 0.4619 0.4139
3 Li :py 2.6773 0.2562 0.2247
4 Li :dyz 0.0192 -0.8194 -0.3197
5 Li :dyz 0.0110 -0.0377 0.1734
6 Li :fxxy 0.4312 0.0628 0.0226
7 Li :fyyy 0.4312 0.0628 0.0226
8 Li :fyzz 0.4451 -0.5979 -0.0905
9 H :py 0.0040 -0.1309 0.3778
10 H :py -0.0398 1.6861 -0.0077
11 H :dyz 0.0079 -0.0040 -0.9792
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2384 -1.2357 -0.7718 -0.0850
2 Li :dxy 1.1611 0.7977 0.4417 0.0118
3 Li :fxyz -0.0472 0.5361 -0.8444 -0.1561
4 H :dxy 0.0012 -0.0053 0.0063 1.0162
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 17:24:13 2019
Host name : nazare077.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 : -8.0292126291932515
Iter. 1: Coupled cluster CC2 energy : -8.0292090570223991
Iter. 2: Coupled cluster CC2 energy : -8.0293533922877991
Iter. 3: Coupled cluster CC2 energy : -8.0293586443152876
Iter. 4: Coupled cluster CC2 energy : -8.0293549933342376
Iter. 5: Coupled cluster CC2 energy : -8.0293561828000151
Iter. 6: Coupled cluster CC2 energy : -8.0293562604268285
Iter. 7: Coupled cluster CC2 energy : -8.0293562199519304
Iter. 8: Coupled cluster CC2 energy : -8.0293562221840951
CC2 energy converged to within 0.10D-07 is -8.029356222184
Final 2-norm of the CC vector function: 3.87957341D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total MP2 energy: -8.0292126292
Total CC2 energy: -8.0293562222
+--------------------------------------------+
! 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 0.1414530591 3.8491335392
2 0.2398377440 6.5263169997
3 0.2573378128 7.0025180955
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.887903163072644
@@ 1 2 -7.789518478195878
@@ 1 3 -7.772018409396076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8282 %
Double Excitation Contribution : 4.1718 %
||T1||/||T2|| : 4.7927
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 | | 0.910970 |
| 1 1 | 2 2 | 24 | | 0.206671 |
| 1 1 | 3 2 | 25 | | 0.269130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.091217 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.110588 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.077843 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.047976 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.071378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4425 %
Double Excitation Contribution : 3.5575 %
||T1||/||T2|| : 5.2067
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 | | 0.861900 |
| 1 1 | 3 2 | 25 | | -0.457040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056080 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.090806 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.073543 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.052668 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.052161 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7479 %
Double Excitation Contribution : 4.2521 %
||T1||/||T2|| : 4.7453
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 | | -0.345938 |
| 1 1 | 2 2 | 24 | | 0.398550 |
| 1 1 | 3 2 | 25 | | 0.807401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042107 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.097730 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.045464 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081138 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.042467 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069367 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.049751 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.068437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041241
--------------------------
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 0.1224827246 3.3329244777
2 0.2145792075 5.8389972586
3 0.2545230499 6.9259245006
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.906873497599951
@@ 1 2 -7.814777014691286
@@ 1 3 -7.774833172304079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4740 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5211 %
||T1||/||T2|| : 13.7523
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 | | 0.864942 |
| 1 1 | 2 2 | 24 | | 0.359618 |
| 1 1 | 4 2 | 26 | | 0.235006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029240 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031276 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.020503 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3177 %
Double Excitation Contribution (+/-): 0.0019 % / 0.6804 %
||T1||/||T2|| : 12.0649
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 | | -0.279914 |
| 1 1 | 2 2 | 24 | | 0.772755 |
| 1 1 | 3 2 | 25 | | -0.477742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047427 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.020079 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.019767 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.018513 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.019105 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028981 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.017560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9816 %
Double Excitation Contribution (+/-): 0.0031 % / 1.0153 %
||T1||/||T2|| : 9.8587
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 | | -0.393293 |
| 1 1 | 2 2 | 24 | | 0.290421 |
| 1 1 | 3 2 | 25 | | 0.785860 |
| 1 1 | 4 2 | 26 | | 0.317913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045497 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.028727 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.029161 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042657 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033282 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.021070 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020183
*******************************************************************************
--------------------------
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 0.1776579198 4.8343179129
2 0.2626637965 7.1474454850
3 0.3416947039 9.2979858708
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851698302410989
@@ 2 2 -7.766692425668388
@@ 2 3 -7.687661518268698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2364 %
Double Excitation Contribution : 4.7636 %
||T1||/||T2|| : 4.4713
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 | | 0.837151 |
| 2 1 | 2 2 | 13 | | 0.475353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.088507 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.093846 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.078531 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.048664 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.070392 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052759 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045554 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5084 %
Double Excitation Contribution : 4.4916 %
||T1||/||T2|| : 4.6113
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 | | -0.495568 |
| 2 1 | 2 2 | 13 | | 0.818157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050733 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.067494 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078846 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.083870 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076966 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.044774 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1025 %
Double Excitation Contribution : 3.8975 %
||T1||/||T2|| : 4.9656
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 | | 0.966703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.066925 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085435 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.070803 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.066966 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.075254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039484
*******************************************************************************
--------------------------
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 0.1615723672 4.3966077605
2 0.2559936899 6.9659426517
3 0.3177970397 8.6476973471
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.867783855022578
@@ 2 2 -7.773362532264547
@@ 2 3 -7.711559182519685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3911 %
Double Excitation Contribution (+/-): 0.0037 % / 0.6052 %
||T1||/||T2|| : 12.7758
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 | | 0.772951 |
| 2 1 | 2 2 | 13 | | 0.545230 |
| 2 1 | 3 2 | 14 | | 0.277634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.028194 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034308 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026101 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.020284 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.029456 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016274 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.0030 % / 1.0036 %
||T1||/||T2|| : 9.9169
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 | | -0.615402 |
| 2 1 | 2 2 | 13 | | 0.722188 |
| 2 1 | 3 2 | 14 | | 0.221956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033159 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040143 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028244 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.022410 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028016 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030298 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034878 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024794 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2437 %
Double Excitation Contribution (+/-): 0.0031 % / 0.7532 %
||T1||/||T2|| : 11.4554
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 | | -0.343359 |
| 2 1 | 3 2 | 14 | | 0.918980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021884 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019773 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017712 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035703 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037035 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029150 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017393
*******************************************************************************
--------------------------
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 0.1776579198 4.8343179129
2 0.2626637965 7.1474454850
3 0.3416947039 9.2979858708
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851698302410988
@@ 3 2 -7.766692425668388
@@ 3 3 -7.687661518268698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2364 %
Double Excitation Contribution : 4.7636 %
||T1||/||T2|| : 4.4713
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 | | 0.837151 |
| 3 1 | 2 2 | 13 | | 0.475353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.088507 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.093846 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.078531 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.048664 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.070392 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.052759 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045554 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5084 %
Double Excitation Contribution : 4.4916 %
||T1||/||T2|| : 4.6113
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 | | -0.495568 |
| 3 1 | 2 2 | 13 | | 0.818157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050733 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.067494 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.078846 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.083870 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076966 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.044774 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1025 %
Double Excitation Contribution : 3.8975 %
||T1||/||T2|| : 4.9656
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 | | 0.966703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.066925 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085435 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.070803 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.066966 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.075254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039484
*******************************************************************************
--------------------------
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 0.1615723672 4.3966077605
2 0.2559936899 6.9659426517
3 0.3177970397 8.6476973471
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.867783855022579
@@ 3 2 -7.773362532264547
@@ 3 3 -7.711559182519686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3911 %
Double Excitation Contribution (+/-): 0.0037 % / 0.6052 %
||T1||/||T2|| : 12.7758
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 | | 0.772951 |
| 3 1 | 2 2 | 13 | | 0.545230 |
| 3 1 | 3 2 | 14 | | 0.277634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.028194 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034308 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026101 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.020284 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.029456 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016274 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.0030 % / 1.0036 %
||T1||/||T2|| : 9.9169
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 | | -0.615402 |
| 3 1 | 2 2 | 13 | | 0.722188 |
| 3 1 | 3 2 | 14 | | 0.221956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033159 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040143 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.028244 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.022410 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028016 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030298 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.034878 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.024794 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.026440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2437 %
Double Excitation Contribution (+/-): 0.0031 % / 0.7532 %
||T1||/||T2|| : 11.4554
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 | | -0.343359 |
| 3 1 | 3 2 | 14 | | 0.918980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021884 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019773 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017712 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.035703 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037035 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029150 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017393
*******************************************************************************
--------------------------
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 0.3366083626 9.1595794842
2 0.6725590793 18.3012635102
3 0.7584195082 20.6376446294
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.692747859539148
@@ 4 2 -7.356797142905044
@@ 4 3 -7.270936714005706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3565 %
Double Excitation Contribution : 4.6435 %
||T1||/||T2|| : 4.5316
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 | | 0.973547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.092057 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.098397 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.091415 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.052838 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0756 %
Double Excitation Contribution : 99.9244 %
||T1||/||T2|| : 0.0275
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 | | 0.027209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.005499
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3758 %
Double Excitation Contribution : 92.6242 %
||T1||/||T2|| : 0.2822
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 | | 0.054458 |
| 4 1 | 2 2 | 6 | | 0.199325 |
| 4 1 | 3 2 | 7 | | 0.176239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.677878 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.677889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.054317
Printed all double excitations greater than 0.192483
*******************************************************************************
--------------------------
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 0.3373820666 9.1806330400
2 0.6722901446 18.2939454241
3 0.7593792237 20.6637598184
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.691974155576751
@@ 4 2 -7.357066077629247
@@ 4 3 -7.269976998438226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1828 %
Double Excitation Contribution (+/-): 0.0028 % / 0.8144 %
||T1||/||T2|| : 11.0170
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 | | 0.992149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.039105 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.044640 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037073 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.026480 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.039304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2939 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 : 20.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6691 %
Double Excitation Contribution (+/-): 0.0002 % / 95.3307 %
||T1||/||T2|| : 0.2213
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 | | -0.170369 |
| 4 1 | 3 2 | 7 | | -0.132660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.690260 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.690283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.043216
Printed all double excitations greater than 0.195275
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 : -8.0293562221840951
Iter. 1: Coupled cluster CCSD energy : -8.0367547500393659
Iter. 2: Coupled cluster CCSD energy : -8.0398413450696875
Iter. 3: Coupled cluster CCSD energy : -8.0398890590405987
Iter. 4: Coupled cluster CCSD energy : -8.0398982441468796
Iter. 5: Coupled cluster CCSD energy : -8.0399140772606632
Iter. 6: Coupled cluster CCSD energy : -8.0399194262128777
Iter. 7: Coupled cluster CCSD energy : -8.0399198673358825
Iter. 8: Coupled cluster CCSD energy : -8.0399200149574188
Iter. 9: Coupled cluster CCSD energy : -8.0399199147832512
Iter. 10: Coupled cluster CCSD energy : -8.0399198680597070
Iter. 11: Coupled cluster CCSD energy : -8.0399198580179529
Iter. 12: Coupled cluster CCSD energy : -8.0399198708050790
Iter. 13: Coupled cluster CCSD energy : -8.0399198749627026
CCSD energy converged to within 0.10D-07 is -8.039919874963
Final 2-norm of the CC vector function: 9.73402558D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0293562222
Total CCSD energy: -8.0399198750
+--------------------------------------------+
! 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 0.1328262880 3.6143871560
2 0.2321247894 6.3164368281
3 0.2515428314 6.8448286300
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907093586959353
@@ 1 2 -7.807795085598198
@@ 1 3 -7.788377043581418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7131 %
Double Excitation Contribution : 9.2869 %
||T1||/||T2|| : 3.1254
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 | | 0.881098 |
| 1 1 | 2 2 | 24 | | 0.213372 |
| 1 1 | 3 2 | 25 | | 0.265794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.106567 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.149406 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.127598 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085252 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8343 %
Double Excitation Contribution : 8.1657 %
||T1||/||T2|| : 3.3536
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 | | 0.830113 |
| 1 1 | 3 2 | 25 | | -0.462798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082211 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118361 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086297 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090773 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.091875 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111607 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.065856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.191660
Printed all double excitations greater than 0.057151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7575 %
Double Excitation Contribution : 8.2425 %
||T1||/||T2|| : 3.3365
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 | | -0.355536 |
| 1 1 | 2 2 | 24 | | 0.400933 |
| 1 1 | 3 2 | 25 | | 0.776100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104104 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103753 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.066722 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062262 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.100254 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075424 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.116887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191580
Printed all double excitations greater than 0.057420
--------------------------
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 0.1192982991 3.2462718522
2 0.2115363667 5.7561973479
3 0.2490732331 6.7776274418
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.920621575871261
@@ 1 2 -7.828383508289811
@@ 1 3 -7.790846641879658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6890 %
Double Excitation Contribution (+/-): 0.0070 % / 1.3039 %
||T1||/||T2|| : 8.6764
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 | | 0.871248 |
| 1 1 | 2 2 | 24 | | 0.338768 |
| 1 1 | 3 2 | 25 | | 0.212951 |
| 1 1 | 4 2 | 26 | | 0.217646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040573 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045320 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.034973 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4333 %
Double Excitation Contribution (+/-): 0.0022 % / 1.5645 %
||T1||/||T2|| : 7.9265
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 | | -0.224480 |
| 1 1 | 2 2 | 24 | | 0.784735 |
| 1 1 | 3 2 | 25 | | -0.482713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.060965 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029649 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033145 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028145 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048307 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026704 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8444 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1515 %
||T1||/||T2|| : 6.7373
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 | | -0.395946 |
| 1 1 | 2 2 | 24 | | 0.318998 |
| 1 1 | 3 2 | 25 | | 0.779916 |
| 1 1 | 4 2 | 26 | | 0.288774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050253 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040602 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039694 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033585 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056580 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.050878 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.036802 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029364
*******************************************************************************
--------------------------
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 0.1692769260 4.6062594716
2 0.2560995071 6.9688220827
3 0.3328361517 9.0569324032
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870642948951769
@@ 2 2 -7.783820367898575
@@ 2 3 -7.707083723249781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3336 %
Double Excitation Contribution : 9.6664 %
||T1||/||T2|| : 3.0570
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 | | 0.803872 |
| 2 1 | 2 2 | 13 | | 0.477983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.102463 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118315 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.108765 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080208 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121309 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067571 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070913 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076598 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.075554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1363 %
Double Excitation Contribution : 8.8637 %
||T1||/||T2|| : 3.2066
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 | | -0.507376 |
| 2 1 | 2 2 | 13 | | 0.783170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076597 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071651 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.097810 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.108853 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.109606 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073690 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0245 %
Double Excitation Contribution : 8.9755 %
||T1||/||T2|| : 3.1846
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 | | 0.937165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.102331 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133833 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.116955 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107495 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059918
*******************************************************************************
--------------------------
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 0.1557967785 4.2394459993
2 0.2505958111 6.8190588981
3 0.3117930829 8.4843213727
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.884123096429661
@@ 2 2 -7.789324063831851
@@ 2 3 -7.728126792067733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.0056 % / 1.7792 %
||T1||/||T2|| : 7.4180
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 | | 0.770451 |
| 2 1 | 2 2 | 13 | | 0.545271 |
| 2 1 | 3 2 | 14 | | 0.264438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042347 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050864 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044749 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035022 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053648 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027556 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031829 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030776 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1328 %
||T1||/||T2|| : 6.7672
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 | | -0.608630 |
| 2 1 | 2 2 | 13 | | 0.724671 |
| 2 1 | 3 2 | 14 | | 0.203463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037182 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046188 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038432 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033578 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047337 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041449 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049122 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042226 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032393 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0614 %
Double Excitation Contribution (+/-): 0.0038 % / 1.9348 %
||T1||/||T2|| : 7.1121
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 | | -0.310620 |
| 2 1 | 3 2 | 14 | | 0.924599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029948 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054439 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058456 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049555 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034058 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.057897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027847
*******************************************************************************
--------------------------
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 0.1692769260 4.6062594716
2 0.2560995071 6.9688220827
3 0.3328361517 9.0569324032
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870642948951768
@@ 3 2 -7.783820367898578
@@ 3 3 -7.707083723249781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3336 %
Double Excitation Contribution : 9.6664 %
||T1||/||T2|| : 3.0570
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 | | 0.803872 |
| 3 1 | 2 2 | 13 | | 0.477983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.102463 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118315 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.108765 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080208 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121309 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067571 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070913 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.076598 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.075554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190088
Printed all double excitations greater than 0.062182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1363 %
Double Excitation Contribution : 8.8637 %
||T1||/||T2|| : 3.2066
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 | | -0.507376 |
| 3 1 | 2 2 | 13 | | 0.783170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076597 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071651 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.097810 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.108853 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.109606 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073690 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0245 %
Double Excitation Contribution : 8.9755 %
||T1||/||T2|| : 3.1846
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 | | 0.937165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.102331 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.133833 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.116955 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107495 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190814
Printed all double excitations greater than 0.059918
*******************************************************************************
--------------------------
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 0.1557967785 4.2394459993
2 0.2505958111 6.8190588981
3 0.3117930829 8.4843213727
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.884123096429661
@@ 3 2 -7.789324063831854
@@ 3 3 -7.728126792067732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2151 %
Double Excitation Contribution (+/-): 0.0056 % / 1.7792 %
||T1||/||T2|| : 7.4180
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 | | 0.770451 |
| 3 1 | 2 2 | 13 | | 0.545271 |
| 3 1 | 3 2 | 14 | | 0.264438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042347 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050864 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.044749 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035022 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053648 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027556 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031829 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030776 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8630 %
Double Excitation Contribution (+/-): 0.0042 % / 2.1328 %
||T1||/||T2|| : 6.7672
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 | | -0.608630 |
| 3 1 | 2 2 | 13 | | 0.724671 |
| 3 1 | 3 2 | 14 | | 0.203463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037182 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046188 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038432 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033578 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047337 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041449 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049122 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042226 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032393 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0614 %
Double Excitation Contribution (+/-): 0.0038 % / 1.9348 %
||T1||/||T2|| : 7.1121
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 | | -0.310620 |
| 3 1 | 3 2 | 14 | | 0.924599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029948 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054439 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058456 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049555 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034058 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.057897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027847
*******************************************************************************
--------------------------
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 0.3289368762 8.9508277181
2 0.5705285755 15.5248722706
3 0.6896568347 18.7665171027
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.710982998800911
@@ 4 2 -7.469391299466713
@@ 4 3 -7.350263040240236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7279 %
Double Excitation Contribution : 9.2721 %
||T1||/||T2|| : 3.1281
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 | | 0.949305 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.114569 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.133971 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.123620 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.091652 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190502
Printed all double excitations greater than 0.060900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2685 %
Double Excitation Contribution : 98.7315 %
||T1||/||T2|| : 0.1134
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 | | -0.029376 |
| 4 1 | 3 2 | 7 | | -0.107970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.400780 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373022 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.292585 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373023 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.290676 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242957 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.292585 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.022526
Printed all double excitations greater than 0.198727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5251 %
Double Excitation Contribution : 96.4749 %
||T1||/||T2|| : 0.1912
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 | | -0.057902 |
| 4 1 | 3 2 | 7 | | -0.176941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521270 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.510224 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.303555 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.303551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8666
Printed all single excitations greater than 0.037550
Printed all double excitations greater than 0.196443
*******************************************************************************
--------------------------
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 0.3287728552 8.9463644810
2 0.5632538906 15.3269180239
3 0.6714662615 18.2715264247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.711147019750003
@@ 4 2 -7.476665984399204
@@ 4 3 -7.368453613501386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7748 %
Double Excitation Contribution (+/-): 0.0035 % / 2.2217 %
||T1||/||T2|| : 6.6288
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 | | 0.985101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058372 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068551 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062341 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047088 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0073 % / 99.9927 %
||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 | -0.403635 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377521 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.305559 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377521 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.303373 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.260245 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.305559 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.260245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
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 : 18.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5651 %
Double Excitation Contribution (+/-): 0.0044 % / 99.4305 %
||T1||/||T2|| : 0.0754
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 | | 0.016636 |
| 4 1 | 2 2 | 6 | | -0.052391 |
| 4 1 | 3 2 | 7 | | -0.051264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.518705 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.364555 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.225234 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.518705 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.364555 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.225234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.015034
Printed all double excitations greater than 0.199434
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 : -8.0399198749627026
Iter. 1: Coupled cluster CC3 energy : -8.0399868466609519
Iter. 2: Coupled cluster CC3 energy : -8.0399995650927281
Iter. 3: Coupled cluster CC3 energy : -8.0400051525569847
Iter. 4: Coupled cluster CC3 energy : -8.0400065623858072
Iter. 5: Coupled cluster CC3 energy : -8.0400064624986101
Iter. 6: Coupled cluster CC3 energy : -8.0400063432482334
Iter. 7: Coupled cluster CC3 energy : -8.0400063644732871
Iter. 8: Coupled cluster CC3 energy : -8.0400063817907874
Iter. 9: Coupled cluster CC3 energy : -8.0400063834238029
CC3 energy converged to within 0.10D-07 is -8.040006383424
Final 2-norm of the CC vector function: 1.41357845D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0399198750
Total CC3 energy: -8.0400063834
+--------------------------------------------+
! 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= 0.251543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1325687626 3.6073795342
2 0.2321154218 6.3161819225
3 0.2514416703 6.8420758976
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.907437620793465
@@ 1 2 -7.807890961665977
@@ 1 3 -7.788564713099264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5646 %
Double Excitation Contribution : 9.4354 %
||T1||/||T2|| : 3.0981
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 | | 0.879981 |
| 1 1 | 2 2 | 24 | | 0.213791 |
| 1 1 | 3 2 | 25 | | 0.266201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7742 %
Double Excitation Contribution : 8.2258 %
||T1||/||T2|| : 3.3402
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 | | 0.829763 |
| 1 1 | 3 2 | 25 | | -0.462731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082844 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092198 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6575 %
Double Excitation Contribution : 8.3425 %
||T1||/||T2|| : 3.3146
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 | | -0.356722 |
| 1 1 | 2 2 | 24 | | 0.399632 |
| 1 1 | 3 2 | 25 | | 0.775562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104966 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104727 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.067211 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062456 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101070 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075815 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.117412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
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= 0.251442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132569 3.607380
2 0.232115 6.316182
3 0.251442 6.842076
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 -7.788564710243302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5646 %
Double Excitation Contribution : 9.4354 %
||T1||/||T2|| : 3.0981
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 | | 0.879981 |
| 1 1 | 2 2 | 24 | | 0.213791 |
| 1 1 | 3 2 | 25 | | 0.266201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7742 %
Double Excitation Contribution : 8.2258 %
||T1||/||T2|| : 3.3402
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 | | 0.829763 |
| 1 1 | 3 2 | 25 | | -0.462731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082844 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092198 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6575 %
Double Excitation Contribution : 8.3425 %
||T1||/||T2|| : 3.3146
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 | | -0.356722 |
| 1 1 | 2 2 | 24 | | 0.399632 |
| 1 1 | 3 2 | 25 | | 0.775562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.104966 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.104727 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.067211 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.062456 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101070 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.075815 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.117412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057767
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= 0.232115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132570 3.607407
2 0.232116 6.316185
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 -7.807890853619837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5646 %
Double Excitation Contribution : 9.4354 %
||T1||/||T2|| : 3.0981
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 | | 0.879981 |
| 1 1 | 2 2 | 24 | | 0.213791 |
| 1 1 | 3 2 | 25 | | 0.266202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7742 %
Double Excitation Contribution : 8.2258 %
||T1||/||T2|| : 3.3402
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 | | 0.829763 |
| 1 1 | 3 2 | 25 | | -0.462731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082845 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118961 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.086374 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091230 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.092199 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.111876 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.066043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132575 3.607544
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 -7.907431564473909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5646 %
Double Excitation Contribution : 9.4354 %
||T1||/||T2|| : 3.0981
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 | | 0.879981 |
| 1 1 | 2 2 | 24 | | 0.213791 |
| 1 1 | 3 2 | 25 | | 0.266202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.107664 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.150741 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.128638 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.085870 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.130698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061434
--------------------------
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= 0.249073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1192620927 3.2452866267
2 0.2115575574 5.7567739779
3 0.2490242250 6.7762938649
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.920744290703320
@@ 1 2 -7.828448825987881
@@ 1 3 -7.790982158394012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6714 %
Double Excitation Contribution (+/-): 0.0074 % / 1.3212 %
||T1||/||T2|| : 8.6180
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 | | 0.871172 |
| 1 1 | 2 2 | 24 | | 0.338524 |
| 1 1 | 3 2 | 25 | | 0.213601 |
| 1 1 | 4 2 | 26 | | 0.217278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.0023 % / 1.5810 %
||T1||/||T2|| : 7.8840
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 | | -0.223358 |
| 1 1 | 2 2 | 24 | | 0.784726 |
| 1 1 | 3 2 | 25 | | -0.482962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8179 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1778 %
||T1||/||T2|| : 6.6953
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 | | -0.396430 |
| 1 1 | 2 2 | 24 | | 0.319701 |
| 1 1 | 3 2 | 25 | | 0.779745 |
| 1 1 | 4 2 | 26 | | 0.287421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050636 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041181 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039876 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033677 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056974 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051217 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.037017 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029544
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= 0.249024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119262 3.245287
2 0.211558 5.756774
3 0.249024 6.776294
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 -7.790982159282432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6714 %
Double Excitation Contribution (+/-): 0.0074 % / 1.3212 %
||T1||/||T2|| : 8.6180
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 | | 0.871172 |
| 1 1 | 2 2 | 24 | | 0.338524 |
| 1 1 | 3 2 | 25 | | 0.213601 |
| 1 1 | 4 2 | 26 | | 0.217278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.0023 % / 1.5810 %
||T1||/||T2|| : 7.8840
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 | | -0.223358 |
| 1 1 | 2 2 | 24 | | 0.784726 |
| 1 1 | 3 2 | 25 | | -0.482962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8179 %
Double Excitation Contribution (+/-): 0.0043 % / 2.1778 %
||T1||/||T2|| : 6.6953
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 | | -0.396430 |
| 1 1 | 2 2 | 24 | | 0.319701 |
| 1 1 | 3 2 | 25 | | 0.779745 |
| 1 1 | 4 2 | 26 | | 0.287421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050636 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041181 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.039876 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.033677 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056974 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051217 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.037017 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029544
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= 0.211558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119261 3.245270
2 0.211557 5.756757
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 -7.828449436535426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6714 %
Double Excitation Contribution (+/-): 0.0074 % / 1.3212 %
||T1||/||T2|| : 8.6180
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 | | 0.871172 |
| 1 1 | 2 2 | 24 | | 0.338523 |
| 1 1 | 3 2 | 25 | | 0.213602 |
| 1 1 | 4 2 | 26 | | 0.217278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.0023 % / 1.5810 %
||T1||/||T2|| : 7.8841
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 | | -0.223357 |
| 1 1 | 2 2 | 24 | | 0.784726 |
| 1 1 | 3 2 | 25 | | -0.482962 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061418 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029915 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.033291 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.028259 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048418 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.026923 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.032849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119260 3.245231
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.920746339743566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6714 %
Double Excitation Contribution (+/-): 0.0074 % / 1.3212 %
||T1||/||T2|| : 8.6180
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 | | 0.871172 |
| 1 1 | 2 2 | 24 | | 0.338523 |
| 1 1 | 3 2 | 25 | | 0.213602 |
| 1 1 | 4 2 | 26 | | 0.217278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.040866 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.045695 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.035118 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.060516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023053
*******************************************************************************
--------------------------
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= 0.332836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1691519556 4.6028588539
2 0.2560139229 6.9664932196
3 0.3328096347 9.0562108393
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870854427815305
@@ 2 2 -7.783992460507617
@@ 2 3 -7.707196748699824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802844 |
| 2 1 | 2 2 | 13 | | 0.478506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508206 |
| 2 1 | 2 2 | 13 | | 0.782003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9435 %
Double Excitation Contribution : 9.0565 %
||T1||/||T2|| : 3.1689
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 | | 0.936796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060188
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= 0.332810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169152 4.602859
2 0.256014 6.966493
3 0.332810 9.056211
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 -7.707196748234056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802844 |
| 2 1 | 2 2 | 13 | | 0.478506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508206 |
| 2 1 | 2 2 | 13 | | 0.782003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9435 %
Double Excitation Contribution : 9.0565 %
||T1||/||T2|| : 3.1689
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 | | 0.936796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060188
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= 0.256014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169155 4.602937
2 0.256016 6.966553
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 -7.783990264998466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802853 |
| 2 1 | 2 2 | 13 | | 0.478492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508192 |
| 2 1 | 2 2 | 13 | | 0.782011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077071 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071947 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098734 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109471 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110247 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073982 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059858
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169158 4.603022
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 -7.870848421622738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802853 |
| 2 1 | 2 2 | 13 | | 0.478492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
*******************************************************************************
--------------------------
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= 0.311793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557397631 4.2378945303
2 0.2505559693 6.8179747477
3 0.3117687106 8.4836581683
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.884266620328681
@@ 2 2 -7.789450414087960
@@ 2 3 -7.728237672842774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770056 |
| 2 1 | 2 2 | 13 | | 0.545621 |
| 2 1 | 3 2 | 14 | | 0.264258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609006 |
| 2 1 | 2 2 | 13 | | 0.724300 |
| 2 1 | 3 2 | 14 | | 0.202873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution (+/-): 0.0041 % / 1.9580 %
||T1||/||T2|| : 7.0687
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 | | -0.309781 |
| 2 1 | 3 2 | 14 | | 0.924754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028015
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= 0.311769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155740 4.237895
2 0.250556 6.817975
3 0.311769 8.483658
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 -7.728237673293741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770056 |
| 2 1 | 2 2 | 13 | | 0.545621 |
| 2 1 | 3 2 | 14 | | 0.264258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609006 |
| 2 1 | 2 2 | 13 | | 0.724300 |
| 2 1 | 3 2 | 14 | | 0.202873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution (+/-): 0.0041 % / 1.9580 %
||T1||/||T2|| : 7.0687
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 | | -0.309781 |
| 2 1 | 3 2 | 14 | | 0.924754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028015
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= 0.250556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155739 4.237877
2 0.250555 6.817949
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.789451357868074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770059 |
| 2 1 | 2 2 | 13 | | 0.545618 |
| 2 1 | 3 2 | 14 | | 0.264257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609002 |
| 2 1 | 2 2 | 13 | | 0.724304 |
| 2 1 | 3 2 | 14 | | 0.202875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046458 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033727 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047497 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155738 4.237851
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.884268211752211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770059 |
| 2 1 | 2 2 | 13 | | 0.545618 |
| 2 1 | 3 2 | 14 | | 0.264257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
*******************************************************************************
--------------------------
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= 0.332836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1691519556 4.6028588539
2 0.2560139229 6.9664932196
3 0.3328096347 9.0562108393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870854427815306
@@ 3 2 -7.783992460507617
@@ 3 3 -7.707196748699824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802844 |
| 3 1 | 2 2 | 13 | | 0.478506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508206 |
| 3 1 | 2 2 | 13 | | 0.782003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9435 %
Double Excitation Contribution : 9.0565 %
||T1||/||T2|| : 3.1689
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 | | 0.936796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060188
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= 0.332810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169152 4.602859
2 0.256014 6.966493
3 0.332810 9.056211
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 -7.707196748234056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802844 |
| 3 1 | 2 2 | 13 | | 0.478506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103337 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118950 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109342 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080491 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121630 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068377 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077240 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508206 |
| 3 1 | 2 2 | 13 | | 0.782003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077073 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071950 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098733 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109469 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110246 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073981 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9435 %
Double Excitation Contribution : 9.0565 %
||T1||/||T2|| : 3.1689
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 | | 0.936796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.103224 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.134596 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.117600 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.107900 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.137892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.190729
Printed all double excitations greater than 0.060188
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= 0.256014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169155 4.602937
2 0.256016 6.966553
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 -7.783990264998466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802853 |
| 3 1 | 2 2 | 13 | | 0.478492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0427 %
Double Excitation Contribution : 8.9573 %
||T1||/||T2|| : 3.1881
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 | | -0.508192 |
| 3 1 | 2 2 | 13 | | 0.782011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077071 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071947 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.098734 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.109471 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.110247 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.073982 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.119922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190833
Printed all double excitations greater than 0.059858
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169158 4.603022
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 -7.870848421622739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2266 %
Double Excitation Contribution : 9.7734 %
||T1||/||T2|| : 3.0384
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 | | 0.802853 |
| 3 1 | 2 2 | 13 | | 0.478492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.103338 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.118951 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.109343 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.080492 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.121631 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068375 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071564 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077238 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
*******************************************************************************
--------------------------
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= 0.311793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557397631 4.2378945303
2 0.2505559693 6.8179747477
3 0.3117687106 8.4836581683
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.884266620328681
@@ 3 2 -7.789450414087959
@@ 3 3 -7.728237672842775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770056 |
| 3 1 | 2 2 | 13 | | 0.545621 |
| 3 1 | 3 2 | 14 | | 0.264258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609006 |
| 3 1 | 2 2 | 13 | | 0.724300 |
| 3 1 | 3 2 | 14 | | 0.202873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution (+/-): 0.0041 % / 1.9580 %
||T1||/||T2|| : 7.0687
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 | | -0.309781 |
| 3 1 | 3 2 | 14 | | 0.924754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028015
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= 0.311769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155740 4.237895
2 0.250556 6.817975
3 0.311769 8.483658
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 -7.728237673293741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770056 |
| 3 1 | 2 2 | 13 | | 0.545621 |
| 3 1 | 3 2 | 14 | | 0.264258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053824 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027904 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609006 |
| 3 1 | 2 2 | 13 | | 0.724300 |
| 3 1 | 3 2 | 14 | | 0.202873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046459 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033728 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047498 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0379 %
Double Excitation Contribution (+/-): 0.0041 % / 1.9580 %
||T1||/||T2|| : 7.0687
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 | | -0.309781 |
| 3 1 | 3 2 | 14 | | 0.924754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030087 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.054932 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.058817 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049849 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.034222 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.058103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028015
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= 0.250556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155739 4.237877
2 0.250555 6.817949
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.789451357868074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770059 |
| 3 1 | 2 2 | 13 | | 0.545618 |
| 3 1 | 3 2 | 14 | | 0.264257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8396 %
Double Excitation Contribution (+/-): 0.0044 % / 2.1560 %
||T1||/||T2|| : 6.7297
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 | | -0.609002 |
| 3 1 | 2 2 | 13 | | 0.724304 |
| 3 1 | 3 2 | 14 | | 0.202875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037516 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046458 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038650 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.033727 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047497 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.041858 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.049455 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.042513 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032556 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029396
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155738 4.237851
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.884268211752211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1933 %
Double Excitation Contribution (+/-): 0.0059 % / 1.8008 %
||T1||/||T2|| : 7.3721
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 | | 0.770059 |
| 3 1 | 2 2 | 13 | | 0.545618 |
| 3 1 | 3 2 | 14 | | 0.264257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.042753 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.051186 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045031 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.035174 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.053825 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027903 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032130 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031053 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.035813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198185
Printed all double excitations greater than 0.026883
*******************************************************************************
--------------------------
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= 0.689657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3288855553 8.9494312063
2 0.5674144173 15.4401317149
3 0.6866698219 18.6852363494
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.711120828125333
@@ 4 2 -7.472591966143161
@@ 4 3 -7.353336561511667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6329 %
Double Excitation Contribution : 9.3671 %
||T1||/||T2|| : 3.1106
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 | | 0.948799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115583 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134765 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124275 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2260 %
Double Excitation Contribution : 98.7740 %
||T1||/||T2|| : 0.1114
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 | | -0.029602 |
| 4 1 | 3 2 | 7 | | -0.105932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401604 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374499 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290785 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374500 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292235 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242204 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290785 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.022145
Printed all double excitations greater than 0.198770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2971 %
Double Excitation Contribution : 96.7029 %
||T1||/||T2|| : 0.1846
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 | | -0.056030 |
| 4 1 | 3 2 | 7 | | -0.171093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521981 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.514188 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.302495 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.302489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8673
Printed all single excitations greater than 0.036316
Printed all double excitations greater than 0.196675
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= 0.686670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328886 8.949433
2 0.567417 15.440197
3 0.686672 18.685299
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.353334253658497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6329 %
Double Excitation Contribution : 9.3671 %
||T1||/||T2|| : 3.1106
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 | | 0.948799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115584 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134765 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124275 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2260 %
Double Excitation Contribution : 98.7740 %
||T1||/||T2|| : 0.1114
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 | | -0.029602 |
| 4 1 | 3 2 | 7 | | -0.105933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401604 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374499 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290784 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374500 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292236 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242205 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290785 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.022145
Printed all double excitations greater than 0.198770
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2971 %
Double Excitation Contribution : 96.7029 %
||T1||/||T2|| : 0.1846
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 | | -0.056030 |
| 4 1 | 3 2 | 7 | | -0.171093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.521981 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.514187 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.302494 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.302489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8673
Printed all single excitations greater than 0.036316
Printed all double excitations greater than 0.196675
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= 0.567417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328889 8.949515
2 0.567509 15.442712
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.472497139957681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6330 %
Double Excitation Contribution : 9.3670 %
||T1||/||T2|| : 3.1106
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 | | 0.948800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115586 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134766 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124277 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092044 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.190403
Printed all double excitations greater than 0.061211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2264 %
Double Excitation Contribution : 98.7736 %
||T1||/||T2|| : 0.1114
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 | | -0.029589 |
| 4 1 | 3 2 | 7 | | -0.105953 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.401588 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374479 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.290811 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374479 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.292224 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.242212 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.290811 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.242212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.022148
Printed all double excitations greater than 0.198770
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328895 8.949676
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.711111838383816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6393 %
Double Excitation Contribution : 9.3607 %
||T1||/||T2|| : 3.1117
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 | | 0.948833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.115511 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.134704 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.124232 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.092016 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.139938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061191
*******************************************************************************
--------------------------
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= 0.671466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3287538622 8.9458476542
2 0.5600455390 15.2396143378
3 0.6683957390 18.1879732590
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.711252521247367
@@ 4 2 -7.479960844385408
@@ 4 3 -7.371610644394371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7492 %
Double Excitation Contribution (+/-): 0.0037 % / 2.2471 %
||T1||/||T2|| : 6.5900
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 | | 0.984969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0072 % / 99.9928 %
||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 | -0.404127 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378928 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303566 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378928 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305337 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259535 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303566 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
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 : 18.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5419 %
Double Excitation Contribution (+/-): 0.0044 % / 99.4537 %
||T1||/||T2|| : 0.0738
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 | | 0.016367 |
| 4 1 | 2 2 | 6 | | -0.051639 |
| 4 1 | 3 2 | 7 | | -0.049828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.521127 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.360494 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.227723 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.521127 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.360494 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.227723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.014722
Printed all double excitations greater than 0.199457
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= 0.668396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328754 8.945846
2 0.560048 15.239683
3 0.668398 18.188039
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.371608218037268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7492 %
Double Excitation Contribution (+/-): 0.0037 % / 2.2471 %
||T1||/||T2|| : 6.5900
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 | | 0.984969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0072 % / 99.9928 %
||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 | -0.404127 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378928 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303566 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378928 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305337 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259535 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303566 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
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 : 18.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5419 %
Double Excitation Contribution (+/-): 0.0044 % / 99.4537 %
||T1||/||T2|| : 0.0738
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 | | 0.016366 |
| 4 1 | 2 2 | 6 | | -0.051639 |
| 4 1 | 3 2 | 7 | | -0.049828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.521127 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.360494 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.227723 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.521127 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.360494 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.227723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.014722
Printed all double excitations greater than 0.199457
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= 0.560048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328751 8.945777
2 0.560135 15.242041
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.479871667186206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7492 %
Double Excitation Contribution (+/-): 0.0037 % / 2.2471 %
||T1||/||T2|| : 6.5900
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 | | 0.984969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0072 % / 99.9928 %
||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 | -0.404110 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378909 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.303591 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378909 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.305329 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.259548 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.303591 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.259548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
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= 0.328751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328746 8.945642
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 -7.711260095718909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7492 %
Double Excitation Contribution (+/-): 0.0037 % / 2.2471 %
||T1||/||T2|| : 6.5900
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 | | 0.984969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.058974 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069024 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.062758 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.047313 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.072471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030005
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9867544337
Total MP2 energy: -8.0292126292
Total CC2 energy: -8.0293562222
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1414531 | 3.84913 | 31045.358 | 95.83 |
| ^1A1 | 2 | 0.2398377 | 6.52632 | 52638.300 | 96.44 |
| ^1A1 | 3 | 0.2573378 | 7.00252 | 56479.121 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1224827 | 3.33292 | 26881.851 | 99.47 |
| ^3A1 | 2 | 0.2145792 | 5.83900 | 47094.692 | 99.32 |
| ^3A1 | 3 | 0.2545230 | 6.92592 | 55861.352 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1776579 | 4.83432 | 38991.406 | 95.24 |
| ^1B1 | 2 | 0.2626638 | 7.14745 | 57648.039 | 95.51 |
| ^1B1 | 3 | 0.3416947 | 9.29799 | 74993.318 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1615724 | 4.39661 | 35461.035 | 99.39 |
| ^3B1 | 2 | 0.2559937 | 6.96594 | 56184.120 | 98.99 |
| ^3B1 | 3 | 0.3177970 | 8.64770 | 69748.387 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1776579 | 4.83432 | 38991.406 | 95.24 |
| ^1B2 | 2 | 0.2626638 | 7.14745 | 57648.039 | 95.51 |
| ^1B2 | 3 | 0.3416947 | 9.29799 | 74993.318 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1615724 | 4.39661 | 35461.035 | 99.39 |
| ^3B2 | 2 | 0.2559937 | 6.96594 | 56184.120 | 98.99 |
| ^3B2 | 3 | 0.3177970 | 8.64770 | 69748.387 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3366084 | 9.15958 | 73876.996 | 95.36 |
| ^1A2 | 2 | 0.6725591 | 18.30126 | 147609.655 | 0.08 |
| ^1A2 | 3 | 0.7584195 | 20.63764 | 166453.840 | 7.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3373821 | 9.18063 | 74046.804 | 99.18 |
| ^3A2 | 2 | 0.6722901 | 18.29395 | 147550.630 | 0.00 |
| ^3A2 | 3 | 0.7593792 | 20.66376 | 166664.474 | 4.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8879031631
2 ^1A1 -7.7895184782
3 ^1A1 -7.7720184094
1 ^3A1 -7.9068734976
2 ^3A1 -7.8147770147
3 ^3A1 -7.7748331723
1 ^1B1 -7.8516983024
2 ^1B1 -7.7666924257
3 ^1B1 -7.6876615183
1 ^3B1 -7.8677838550
2 ^3B1 -7.7733625323
3 ^3B1 -7.7115591825
1 ^1B2 -7.8516983024
2 ^1B2 -7.7666924257
3 ^1B2 -7.6876615183
1 ^3B2 -7.8677838550
2 ^3B2 -7.7733625323
3 ^3B2 -7.7115591825
1 ^1A2 -7.6927478595
2 ^1A2 -7.3567971429
3 ^1A2 -7.2709367140
1 ^3A2 -7.6919741556
2 ^3A2 -7.3570660776
3 ^3A2 -7.2699769984
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0293562222
Total CCSD energy: -8.0399198750
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1328263 | 3.61439 | 29152.000 | 90.71 |
| ^1A1 | 2 | 0.2321248 | 6.31644 | 50945.502 | 91.83 |
| ^1A1 | 3 | 0.2515428 | 6.84483 | 55207.270 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1192983 | 3.24627 | 26182.950 | 98.69 |
| ^3A1 | 2 | 0.2115364 | 5.75620 | 46426.866 | 98.43 |
| ^3A1 | 3 | 0.2490732 | 6.77763 | 54665.256 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1692769 | 4.60626 | 37151.991 | 90.33 |
| ^1B1 | 2 | 0.2560995 | 6.96882 | 56207.344 | 91.14 |
| ^1B1 | 3 | 0.3328362 | 9.05693 | 73049.091 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1557968 | 4.23945 | 34193.440 | 98.22 |
| ^3B1 | 2 | 0.2505958 | 6.81906 | 54999.423 | 97.86 |
| ^3B1 | 3 | 0.3117931 | 8.48432 | 68430.671 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1692769 | 4.60626 | 37151.991 | 90.33 |
| ^1B2 | 2 | 0.2560995 | 6.96882 | 56207.344 | 91.14 |
| ^1B2 | 3 | 0.3328362 | 9.05693 | 73049.091 | 91.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1557968 | 4.23945 | 34193.440 | 98.22 |
| ^3B2 | 2 | 0.2505958 | 6.81906 | 54999.423 | 97.86 |
| ^3B2 | 3 | 0.3117931 | 8.48432 | 68430.671 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3289369 | 8.95083 | 72193.299 | 90.73 |
| ^1A2 | 2 | 0.5705286 | 15.52487 | 125216.548 | 1.27 |
| ^1A2 | 3 | 0.6896568 | 18.76652 | 151362.178 | 3.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3287729 | 8.94636 | 72157.301 | 97.77 |
| ^3A2 | 2 | 0.5632539 | 15.32692 | 123619.939 | 0.00 |
| ^3A2 | 3 | 0.6714663 | 18.27153 | 147369.809 | 0.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9070935870
2 ^1A1 -7.8077950856
3 ^1A1 -7.7883770436
1 ^3A1 -7.9206215759
2 ^3A1 -7.8283835083
3 ^3A1 -7.7908466419
1 ^1B1 -7.8706429490
2 ^1B1 -7.7838203679
3 ^1B1 -7.7070837232
1 ^3B1 -7.8841230964
2 ^3B1 -7.7893240638
3 ^3B1 -7.7281267921
1 ^1B2 -7.8706429490
2 ^1B2 -7.7838203679
3 ^1B2 -7.7070837232
1 ^3B2 -7.8841230964
2 ^3B2 -7.7893240638
3 ^3B2 -7.7281267921
1 ^1A2 -7.7109829988
2 ^1A2 -7.4693912995
3 ^1A2 -7.3502630402
1 ^3A2 -7.7111470198
2 ^3A2 -7.4766659844
3 ^3A2 -7.3684536135
Total SCF energy: -7.9867544337
Total RSTAR energy: -8.0399198750
Total CC3 energy: -8.0400063834
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1325748 | 3.60754 | 29096.809 | 90.56 |
| ^1A1 | 2 | 0.2321155 | 6.31618 | 50943.470 | 91.77 |
| ^1A1 | 3 | 0.2514417 | 6.84208 | 55185.068 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1192600 | 3.24523 | 26174.554 | 98.67 |
| ^3A1 | 2 | 0.2115569 | 5.75676 | 46431.383 | 98.42 |
| ^3A1 | 3 | 0.2490242 | 6.77629 | 54654.499 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1691580 | 4.60302 | 37125.881 | 90.23 |
| ^1B1 | 2 | 0.2560161 | 6.96655 | 56189.043 | 91.04 |
| ^1B1 | 3 | 0.3328096 | 9.05621 | 73043.271 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1557382 | 4.23785 | 34180.578 | 98.19 |
| ^3B1 | 2 | 0.2505550 | 6.81795 | 54990.471 | 97.84 |
| ^3B1 | 3 | 0.3117687 | 8.48366 | 68425.322 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1691580 | 4.60302 | 37125.881 | 90.23 |
| ^1B2 | 2 | 0.2560161 | 6.96655 | 56189.043 | 91.04 |
| ^1B2 | 3 | 0.3328096 | 9.05621 | 73043.271 | 90.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1557382 | 4.23785 | 34180.578 | 98.19 |
| ^3B2 | 2 | 0.2505550 | 6.81795 | 54990.471 | 97.84 |
| ^3B2 | 3 | 0.3117687 | 8.48366 | 68425.322 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3288945 | 8.94968 | 72184.008 | 90.64 |
| ^1A2 | 2 | 0.5675092 | 15.44271 | 124553.881 | 1.23 |
| ^1A2 | 3 | 0.6866721 | 18.68530 | 150707.111 | 3.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3287463 | 8.94564 | 72151.470 | 97.75 |
| ^3A2 | 2 | 0.5601347 | 15.24204 | 122935.359 | 0.00 |
| ^3A2 | 3 | 0.6683982 | 18.18804 | 146696.440 | 0.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9074315645
2 ^1A1 -7.8078908536
3 ^1A1 -7.7885647102
1 ^3A1 -7.9207463397
2 ^3A1 -7.8284494365
3 ^3A1 -7.7909821593
1 ^1B1 -7.8708484216
2 ^1B1 -7.7839902650
3 ^1B1 -7.7071967482
1 ^3B1 -7.8842682118
2 ^3B1 -7.7894513579
3 ^3B1 -7.7282376733
1 ^1B2 -7.8708484216
2 ^1B2 -7.7839902650
3 ^1B2 -7.7071967482
1 ^3B2 -7.8842682118
2 ^3B2 -7.7894513579
3 ^3B2 -7.7282376733
1 ^1A2 -7.7111118384
2 ^1A2 -7.4724971400
3 ^1A2 -7.3533342537
1 ^3A2 -7.7112600957
2 ^3A2 -7.4798716672
3 ^3A2 -7.3716082180
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 606.904 103.554
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 8 seconds
Total wall time used in DALTON: 1 minute 44 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink