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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:22:21 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 24 11 11 4
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 H s 36
18 H s 37
19 H s 38
20 H pz 41
21 H pz 44
22 H dxx 45
23 H dyy 48
24 H dzz 50
Symmetry B1 ( 2)
25 Li px 5
26 Li px 8
27 Li px 11
28 Li dxz 16
29 Li dxz 22
30 Li fxxx 26
31 Li fxyy 29
32 Li fxzz 31
33 H px 39
34 H px 42
35 H dxz 47
Symmetry B2 ( 3)
36 Li py 6
37 Li py 9
38 Li py 12
39 Li dyz 18
40 Li dyz 24
41 Li fxxy 27
42 Li fyyy 32
43 Li fyzz 34
44 H py 40
45 H py 43
46 H dyz 49
Symmetry A2 ( 4)
47 Li dxy 15
48 Li dxy 21
49 Li fxyz 30
50 H dxy 46
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.94540974 2.40299171 8.01551754
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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.09 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
-2.520012 -0.556603 -0.160768 -0.066617
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:22:22 2019
Host name : nazare064.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 -7.85583497389 7.81D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.912913
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88610126049 1.56D-01 -3.03D-02 2 0 0 0
Virial theorem: -V/T = 1.939812
@ MULPOP Li 0.11; H -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.88946726677 4.07D-02 -3.37D-03 2 0 0 0
Virial theorem: -V/T = 1.943175
@ MULPOP Li -0.01; H 0.01;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.89002001119 1.19D-02 -5.53D-04 2 0 0 0
Virial theorem: -V/T = 1.943924
@ MULPOP Li -0.02; H 0.02;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.89010157242 2.55D-03 -8.16D-05 2 0 0 0
Virial theorem: -V/T = 1.944114
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 6 -7.89010597611 3.81D-04 -4.40D-06 2 0 0 0
Virial theorem: -V/T = 1.944161
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 7 -7.89010605419 3.00D-05 -7.81D-08 2 0 0 0
Virial theorem: -V/T = 1.944171
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 8 -7.89010605447 3.18D-06 -2.75D-10 2 0 0 0
Virial theorem: -V/T = 1.944171
@ MULPOP Li -0.02; H 0.02;
-----------------------------------------------------------------------------
@ 9 -7.89010605447 5.08D-07 -3.38D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.890106054469 5.08D-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 -2.42696702 -0.32162688 0.00662706 0.06541364 0.10879755
0.20832780 0.23567953 0.25359291 0.38693302 0.52864584
0.64145562 0.73625802 0.78744745 0.78814390 1.04586944
1.33739306 1.50877669 1.95791715 2.79070775 3.76801733
4.34379048 4.77486256
2 B1 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
4.66052263
3 B2 0.03717031 0.12830562 0.23833117 0.37702117 0.72351475
0.73354974 0.76803894 0.95393572 1.63198744 3.76516964
4.66052263
4 A2 0.23567953 0.73625802 0.78744745 3.76801733
E(LUMO) : 0.00662706 au (symmetry 1)
- E(HOMO) : -0.32162688 au (symmetry 1)
------------------------------------------
gap : 0.32825394 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.193 0.024
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.890106054469
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.469053422890
@ Final gradient norm: 0.000000507616
Date and time (Linux) : Wed Oct 9 17:22:22 2019
Host name : nazare064.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 0.9885 -0.0077 -0.0280 0.0060 -0.0600 -0.0860 0.0000
2 Li :s -0.0308 1.1052 0.0967 0.0410 -0.9318 -0.6390 0.0000
3 Li :s -0.0308 -0.1678 -0.2600 1.7838 -0.8901 0.3317 0.0000
4 Li :s 0.0142 -0.4873 1.1610 -1.0250 2.8755 0.9478 -0.0000
5 Li :pz -0.1187 1.2392 -0.3266 0.4932 0.9656 0.2859 0.0000
6 Li :pz 0.0587 -0.5387 0.1415 1.3140 0.2857 -0.6196 -0.0000
7 Li :pz 0.0463 -0.4752 -0.4242 -1.6177 -0.8132 0.2700 -0.0000
8 Li :dxx 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 0.1254
9 Li :dyy 0.0059 -0.0234 0.0222 0.0121 0.0185 0.1811 -0.1254
10 Li :dzz -0.0003 0.0281 0.0194 -0.0289 0.0960 -0.0348 -0.0000
11 Li :dxx 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 -0.5843
12 Li :dyy 0.0044 -0.0295 -0.0884 -0.0552 -0.2976 -0.4283 0.5843
13 Li :dzz 0.0044 -0.0150 -0.0198 0.3039 -0.4433 0.6672 -0.0000
14 Li :fxxz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 0.0240
15 Li :fyyz 0.0026 -0.0102 -0.0001 0.0042 -0.0290 0.1125 -0.0240
16 Li :fzzz 0.0010 0.0026 0.0023 0.0207 -0.0197 0.1062 0.0000
17 H :s 0.0508 0.8763 -0.1179 0.0778 0.0723 0.2831 -0.0000
18 H :s 0.0077 -0.2328 0.0028 0.2503 -0.2875 0.1207 -0.0000
19 H :s -0.0105 -0.1820 -0.1655 -1.8444 -0.0048 -1.4783 -0.0000
21 H :pz -0.0055 -0.0140 0.0074 -0.0220 0.0792 -0.1369 0.0000
24 H :dzz 0.0001 0.0077 -0.0009 -0.0084 0.0006 0.0156 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0450 0.1250 0.1518 -0.1144 -0.0000
2 Li :s 0.2879 -0.5363 0.4521 -0.3974 -0.0000
3 Li :s -7.0978 0.4074 -10.9111 -3.1010 -0.0000
4 Li :s 0.5275 -1.8500 -0.2845 0.5786 0.0000
5 Li :pz 0.2544 -0.2948 -4.5584 -2.1853 -0.0000
6 Li :pz -4.6248 -0.1004 -1.1232 -0.5005 0.0000
7 Li :pz 0.9835 0.2508 2.0954 1.1719 0.0000
8 Li :dxx -0.1037 -0.0536 -0.2818 0.5380 -0.6071
9 Li :dyy -0.1037 -0.0536 -0.2818 0.5380 0.6071
10 Li :dzz 0.0837 -0.3876 0.0731 -0.3734 0.0000
11 Li :dxx 0.3752 0.7165 0.7382 -0.1677 0.3894
12 Li :dyy 0.3752 0.7165 0.7382 -0.1677 -0.3894
13 Li :dzz -1.2043 1.0254 -1.1855 0.1581 0.0000
14 Li :fxxz -0.0879 0.1340 -0.4595 0.0547 0.2784
15 Li :fyyz -0.0879 0.1340 -0.4595 0.0547 -0.2784
16 Li :fzzz -0.1167 0.0941 -0.3771 0.1659 -0.0000
17 H :s 0.7119 -0.3945 0.3437 -0.0966 0.0000
18 H :s -1.1636 0.9844 -1.7464 -0.6062 0.0000
19 H :s 8.2805 -0.8791 13.9324 3.2480 0.0000
20 H :pz -0.0042 0.0169 0.0193 0.0273 0.0000
21 H :pz 0.0403 -0.1967 0.1252 -0.3485 -0.0000
22 H :dxx 0.0346 -0.0209 0.0410 0.0427 -0.0036
23 H :dyy 0.0346 -0.0209 0.0410 0.0427 0.0036
24 H :dzz 0.0383 -0.0112 0.0490 0.0569 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
2 Li :px -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
3 Li :px 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
4 Li :dxz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
5 Li :dxz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
6 Li :fxxx 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
7 Li :fxyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
8 Li :fxzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
9 H :px 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
10 H :px -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
11 H :dxz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
Orbital 8 9 10
1 Li :px -5.4393 6.7996 2.3990
2 Li :px 1.3559 -3.7498 -1.0313
3 Li :px 2.5114 -2.5604 -0.9823
4 Li :dxz 0.1578 1.7729 0.2018
5 Li :dxz -0.0278 -0.3857 -0.1589
6 Li :fxxx 0.4236 -0.1660 -0.0950
7 Li :fxyy 0.4236 -0.1660 -0.0950
8 Li :fxzz 0.4671 0.5172 -0.1485
9 H :px 0.0159 0.1385 -0.3966
10 H :px -0.1964 -2.6344 0.0782
11 H :dxz -0.0121 0.0258 1.0139
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.3648 -0.3257 0.0133 -3.5765 1.5257 0.4367 0.0000
2 Li :py -0.5064 -1.6016 0.1868 4.0396 -0.9099 -0.2030 -0.0000
3 Li :py 1.0159 1.2486 -0.0775 0.6131 -0.5574 -0.1764 -0.0000
4 Li :dyz 0.0284 -0.0238 -0.3568 0.0898 1.5874 -0.5700 0.0000
5 Li :dyz -0.0925 0.1898 1.1728 0.0077 -0.8117 0.4979 -0.0000
6 Li :fxxy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 0.6124
7 Li :fyyy 0.0159 0.0586 0.0166 -0.1968 -0.1119 -0.1509 -0.2041
8 Li :fyzz 0.0218 0.0509 -0.0815 -0.2086 0.4545 0.6063 -0.0000
9 H :py 0.0028 -0.0030 -0.0042 -0.0109 0.0596 0.0243 0.0000
10 H :py -0.0081 -0.0021 0.1541 -0.0129 -0.5339 -0.3110 0.0000
11 H :dyz -0.0000 -0.0027 -0.0122 0.0093 0.0197 -0.0035 -0.0000
Orbital 8 9 10
1 Li :py -5.4393 6.7996 2.3990
2 Li :py 1.3559 -3.7498 -1.0313
3 Li :py 2.5114 -2.5604 -0.9823
4 Li :dyz 0.1578 1.7729 0.2018
5 Li :dyz -0.0278 -0.3857 -0.1589
6 Li :fxxy 0.4236 -0.1660 -0.0950
7 Li :fyyy 0.4236 -0.1660 -0.0950
8 Li :fyzz 0.4671 0.5172 -0.1485
9 H :py 0.0159 0.1385 -0.3966
10 H :py -0.1964 -2.6344 0.0782
11 H :dyz -0.0121 0.0258 1.0139
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :dxy -0.2508 -1.2142 -0.8068 -0.2591
2 Li :dxy 1.1686 0.7788 0.4595 0.1098
3 Li :fxyz -0.0479 0.5569 -0.8370 -0.2212
4 H :dxy 0.0073 -0.0071 0.0298 1.0496
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 17:22:22 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster MP2 energy : -7.9371792842077742
Iter. 1: Coupled cluster CC2 energy : -7.9371769346214753
Iter. 2: Coupled cluster CC2 energy : -7.9372941265557735
Iter. 3: Coupled cluster CC2 energy : -7.9372962698197558
Iter. 4: Coupled cluster CC2 energy : -7.9372944714917519
Iter. 5: Coupled cluster CC2 energy : -7.9372945859986546
Iter. 6: Coupled cluster CC2 energy : -7.9372945967061419
Iter. 7: Coupled cluster CC2 energy : -7.9372945933702281
CC2 energy converged to within 0.10D-07 is -7.937294593370
Final 2-norm of the CC vector function: 5.79364245D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total MP2 energy: -7.9371792842
Total CC2 energy: -7.9372945934
+--------------------------------------------+
! 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 0.1510094986 4.1091774868
2 0.2492733592 6.7830731512
3 0.2706603428 7.3650425781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.786285094732791
@@ 1 2 -7.688021234143290
@@ 1 3 -7.666634250577318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5026 %
Double Excitation Contribution : 3.4974 %
||T1||/||T2|| : 5.2529
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 | | 0.878088 |
| 1 1 | 2 2 | 24 | | -0.209782 |
| 1 1 | 3 2 | 25 | | -0.356082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.068790 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.090186 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.070555 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.066670 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.058937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1244 %
Double Excitation Contribution : 3.8756 %
||T1||/||T2|| : 4.9802
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 | | 0.908469 |
| 1 1 | 3 2 | 25 | | -0.323652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053702 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.093485 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.047319 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.058283 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.095682 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.039373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9290 %
Double Excitation Contribution : 4.0710 %
||T1||/||T2|| : 4.8543
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 | | 0.420004 |
| 1 1 | 2 2 | 24 | | 0.246067 |
| 1 1 | 3 2 | 25 | | 0.825812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.045796 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075893 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.045259 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.077452 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.065402 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072044 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.059825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040354
--------------------------
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 0.1325950326 3.6080943761
2 0.2257087900 6.1418486052
3 0.2701466775 7.3510650350
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804699560782893
@@ 1 2 -7.711585803336044
@@ 1 3 -7.667147915852712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0091 % / 0.4973 %
||T1||/||T2|| : 14.0175
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 | | 0.831980 |
| 1 1 | 2 2 | 24 | | -0.357122 |
| 1 1 | 3 2 | 25 | | -0.295022 |
| 1 1 | 4 2 | 26 | | -0.205014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.024631 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027343 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028742 |
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014689 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2790 %
Double Excitation Contribution (+/-): 0.0048 % / 0.7162 %
||T1||/||T2|| : 11.7348
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 | | 0.297552 |
| 1 1 | 2 2 | 24 | | 0.790637 |
| 1 1 | 3 2 | 25 | | -0.376212 |
| 1 1 | 6 2 | 28 | | 0.312388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044836 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017217 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.019755 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022478 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029622 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.0075 % / 1.0294 %
||T1||/||T2|| : 9.7693
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 | | 0.441284 |
| 1 1 | 2 2 | 24 | | 0.203163 |
| 1 1 | 3 2 | 25 | | 0.837417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.039129 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028624 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024386 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028516 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039765 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032200 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.034630 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.029320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
*******************************************************************************
--------------------------
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 0.1903707561 5.1802517877
2 0.2768043589 7.5322297609
3 0.3560063000 9.6874242100
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.746923837230252
@@ 2 2 -7.660490234475622
@@ 2 3 -7.581288293387194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6863 %
Double Excitation Contribution : 4.3137 %
||T1||/||T2|| : 4.7098
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 | | 0.799308 |
| 2 1 | 2 2 | 13 | | -0.536243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071579 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081714 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069060 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071579 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057964 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046736 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044046 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7068 %
Double Excitation Contribution : 4.2932 %
||T1||/||T2|| : 4.7215
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 | | 0.555750 |
| 2 1 | 2 2 | 13 | | 0.773235 |
| 2 1 | 4 2 | 15 | | 0.212429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053135 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072834 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.062984 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060303 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.067723 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064968 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.063914 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1097 %
Double Excitation Contribution : 3.8903 %
||T1||/||T2|| : 4.9704
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 | | 0.966525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059424 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083942 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064599 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.095969 |
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043883 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039448
*******************************************************************************
--------------------------
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 0.1671627080 4.5487286735
2 0.2666254452 7.2552474284
3 0.3382662880 9.2046939268
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.770131885349735
@@ 2 2 -7.670669148209823
@@ 2 3 -7.599028305415457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4696 %
Double Excitation Contribution (+/-): 0.0066 % / 0.5238 %
||T1||/||T2|| : 13.6948
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 | | 0.695448 |
| 2 1 | 2 2 | 13 | | -0.623593 |
| 2 1 | 3 2 | 14 | | 0.265688 |
| 2 1 | 4 2 | 15 | | -0.204750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020872 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.027633 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021543 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027312 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.022135 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016130 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016736 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.0060 % / 1.0241 %
||T1||/||T2|| : 9.8020
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 | | 0.703884 |
| 2 1 | 2 2 | 13 | | 0.628268 |
| 2 1 | 4 2 | 15 | | 0.233658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032494 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041307 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031085 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039524 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027643 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022566 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028305 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.0065 % / 0.7576 %
||T1||/||T2|| : 11.3963
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 | | 0.342906 |
| 2 1 | 3 2 | 14 | | 0.922002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019677 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019986 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031650 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035221 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029262 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.030937 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
*******************************************************************************
--------------------------
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 0.1903707561 5.1802517877
2 0.2768043589 7.5322297609
3 0.3560063000 9.6874242100
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.746923837230252
@@ 3 2 -7.660490234475627
@@ 3 3 -7.581288293387193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6863 %
Double Excitation Contribution : 4.3137 %
||T1||/||T2|| : 4.7098
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 | | 0.799308 |
| 3 1 | 2 2 | 13 | | -0.536243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071579 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081714 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.069060 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.071579 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057964 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046736 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044046 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7068 %
Double Excitation Contribution : 4.2932 %
||T1||/||T2|| : 4.7215
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 | | 0.555750 |
| 3 1 | 2 2 | 13 | | 0.773235 |
| 3 1 | 4 2 | 15 | | 0.212429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053135 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.072834 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.062984 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.060303 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.067723 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064968 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.063914 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1097 %
Double Excitation Contribution : 3.8903 %
||T1||/||T2|| : 4.9704
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 | | 0.966525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059424 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083942 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064599 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.095969 |
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.043883 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196071
Printed all double excitations greater than 0.039448
*******************************************************************************
--------------------------
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 0.1671627080 4.5487286735
2 0.2666254452 7.2552474284
3 0.3382662880 9.2046939268
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.770131885349737
@@ 3 2 -7.670669148209830
@@ 3 3 -7.599028305415456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4696 %
Double Excitation Contribution (+/-): 0.0066 % / 0.5238 %
||T1||/||T2|| : 13.6948
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 | | 0.695448 |
| 3 1 | 2 2 | 13 | | -0.623593 |
| 3 1 | 3 2 | 14 | | 0.265688 |
| 3 1 | 4 2 | 15 | | -0.204750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020872 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.027633 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021543 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027312 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.022135 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016130 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.016736 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.0060 % / 1.0241 %
||T1||/||T2|| : 9.8020
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 | | 0.703884 |
| 3 1 | 2 2 | 13 | | 0.628268 |
| 3 1 | 4 2 | 15 | | 0.233658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032494 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041307 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031085 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039524 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027643 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022566 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.028305 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2359 %
Double Excitation Contribution (+/-): 0.0065 % / 0.7576 %
||T1||/||T2|| : 11.3963
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 | | 0.342906 |
| 3 1 | 3 2 | 14 | | 0.922002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019677 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019986 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031650 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035221 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029262 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.030937 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017482
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.262
Start vector guessed from diagonal
... selected element no.263
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3506350285 9.5412644788
2 0.7177772340 19.5317120928
3 0.7850062705 21.3611072344
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.586659564840554
@@ 4 2 -7.219517359325118
@@ 4 3 -7.152288322847632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6085 %
Double Excitation Contribution : 4.3915 %
||T1||/||T2|| : 4.6660
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 | | 0.974048 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077776 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.089772 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083203 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.082274 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0525 %
Double Excitation Contribution : 99.9475 %
||T1||/||T2|| : 0.0229
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 | | 0.021998 |
| 4 1 | 3 2 | 7 | | 0.005616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.004582
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5169 %
Double Excitation Contribution : 13.4831 %
||T1||/||T2|| : 2.5331
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 | | 0.690444 |
| 4 1 | 3 2 | 7 | | 0.617308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.184150 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.184141 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.186029
Printed all double excitations greater than 0.073439
*******************************************************************************
--------------------------
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 0.3511087928 9.5541562602
2 0.7175943795 19.5267363677
3 0.7838679027 21.3301306692
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.586185800576870
@@ 4 2 -7.219700213861866
@@ 4 3 -7.153426690708762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2058 %
Double Excitation Contribution (+/-): 0.0060 % / 0.7882 %
||T1||/||T2|| : 11.1762
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 | | 0.991090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032696 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040579 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033736 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.039682 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0372 %
Double Excitation Contribution (+/-): 0.0053 % / 0.9576 %
||T1||/||T2|| : 10.1420
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 | | 0.616269 |
| 4 1 | 3 2 | 7 | | 0.776951 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.037797 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.037792 |
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.025896 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024224 |
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | -0.020190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9372945933702281
Iter. 1: Coupled cluster CCSD energy : -7.9451121950736558
Iter. 2: Coupled cluster CCSD energy : -7.9481987934143765
Iter. 3: Coupled cluster CCSD energy : -7.9482215703707553
Iter. 4: Coupled cluster CCSD energy : -7.9482257858923324
Iter. 5: Coupled cluster CCSD energy : -7.9482336809686664
Iter. 6: Coupled cluster CCSD energy : -7.9482377585355843
Iter. 7: Coupled cluster CCSD energy : -7.9482390468511426
Iter. 8: Coupled cluster CCSD energy : -7.9482389237081534
Iter. 9: Coupled cluster CCSD energy : -7.9482388533579922
Iter. 10: Coupled cluster CCSD energy : -7.9482388082919302
Iter. 11: Coupled cluster CCSD energy : -7.9482387921489419
Iter. 12: Coupled cluster CCSD energy : -7.9482388037046245
Iter. 13: Coupled cluster CCSD energy : -7.9482388081047333
CCSD energy converged to within 0.10D-07 is -7.948238808105
Final 2-norm of the CC vector function: 1.18245653D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9372945934
Total CCSD energy: -7.9482388081
+--------------------------------------------+
! 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 0.1433638636 3.9011291730
2 0.2419361601 6.5834178065
3 0.2658209835 7.2333569132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.804874944552221
@@ 1 2 -7.706302648013966
@@ 1 3 -7.682417824600209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0010 %
Double Excitation Contribution : 7.9990 %
||T1||/||T2|| : 3.3914
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 | | 0.853058 |
| 1 1 | 2 2 | 24 | | -0.214513 |
| 1 1 | 3 2 | 25 | | -0.349724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085478 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.123444 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105397 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.112583 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.191834
Printed all double excitations greater than 0.056565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8926 %
Double Excitation Contribution : 8.1074 %
||T1||/||T2|| : 3.3667
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 | | 0.877539 |
| 1 1 | 3 2 | 25 | | -0.337359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.075926 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.112246 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089037 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.146714 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.102534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4401 %
Double Excitation Contribution : 7.5599 %
||T1||/||T2|| : 3.4968
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 | | 0.423247 |
| 1 1 | 2 2 | 24 | | 0.256904 |
| 1 1 | 3 2 | 25 | | 0.799250 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080043 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063005 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098448 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088741 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.106234 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054991
--------------------------
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 0.1303477616 3.5469430209
2 0.2223791119 6.0512434532
3 0.2649740926 7.2103118389
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.817891046537237
@@ 1 2 -7.725859696240847
@@ 1 3 -7.683264715524544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8348 %
Double Excitation Contribution (+/-): 0.0113 % / 1.1539 %
||T1||/||T2|| : 9.2098
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 | | 0.838615 |
| 1 1 | 2 2 | 24 | | -0.336300 |
| 1 1 | 3 2 | 25 | | -0.308159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033713 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036760 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046301 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046918 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4365 %
Double Excitation Contribution (+/-): 0.0048 % / 1.5587 %
||T1||/||T2|| : 7.9347
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 | | 0.247417 |
| 1 1 | 2 2 | 24 | | 0.805592 |
| 1 1 | 3 2 | 25 | | -0.377585 |
| 1 1 | 6 2 | 28 | | 0.308121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056400 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031719 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034831 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.040661 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044400 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025765 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9466 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0453 %
||T1||/||T2|| : 6.9064
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 | | 0.446927 |
| 1 1 | 2 2 | 24 | | 0.220486 |
| 1 1 | 3 2 | 25 | | 0.823768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041699 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041737 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031445 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039030 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031294 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.049492 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044390 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.053972 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028660
*******************************************************************************
--------------------------
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 0.1825333475 4.9669850512
2 0.2711639447 7.3787462831
3 0.3469744366 9.4416547056
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765705460558356
@@ 2 2 -7.677074863405459
@@ 2 3 -7.601264371495602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.769867 |
| 2 1 | 2 2 | 13 | | -0.535484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.084808 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.099865 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089111 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.108210 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096869 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064601 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069767 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069271 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069097 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8885 %
Double Excitation Contribution : 8.1115 %
||T1||/||T2|| : 3.3657
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 | | 0.563113 |
| 2 1 | 2 2 | 13 | | 0.743346 |
| 2 1 | 4 2 | 15 | | 0.208760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075730 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.086860 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069009 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079138 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088761 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087496 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.097373 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191717
Printed all double excitations greater than 0.056961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3791 %
Double Excitation Contribution : 8.6209 %
||T1||/||T2|| : 3.2557
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 | | 0.938590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090193 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122063 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.098965 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.147777 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116093 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.070969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
*******************************************************************************
--------------------------
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 0.1628797082 4.4321823189
2 0.2622558295 7.1363441371
3 0.3319181327 9.0319518364
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.785359099938330
@@ 2 2 -7.685982978630197
@@ 2 3 -7.616320675360204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.0081 % / 1.4827 %
||T1||/||T2|| : 8.1287
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 | | 0.698704 |
| 2 1 | 2 2 | 13 | | -0.618855 |
| 2 1 | 3 2 | 14 | | 0.257123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032150 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040108 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034123 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.044752 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039663 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024628 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030713 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026739 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032958 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0166 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9769 %
||T1||/||T2|| : 7.0299
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 | | 0.691200 |
| 2 1 | 2 2 | 13 | | 0.636423 |
| 2 1 | 4 2 | 15 | | 0.236585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037175 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046012 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039555 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.053958 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045921 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030276 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037445 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030200 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038735 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1123 %
Double Excitation Contribution (+/-): 0.0069 % / 1.8808 %
||T1||/||T2|| : 7.2094
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 | | 0.321673 |
| 2 1 | 3 2 | 14 | | 0.923648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028252 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048218 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053330 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045568 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.055480 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027478
*******************************************************************************
--------------------------
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 0.1825333475 4.9669850512
2 0.2711639447 7.3787462831
3 0.3469744366 9.4416547056
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765705460558355
@@ 3 2 -7.677074863405461
@@ 3 3 -7.601264371495603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2513 %
Double Excitation Contribution : 8.7487 %
||T1||/||T2|| : 3.2296
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 | | 0.769867 |
| 3 1 | 2 2 | 13 | | -0.535484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.084808 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.099865 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089111 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.108210 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096869 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064601 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069767 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069271 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069097 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191051
Printed all double excitations greater than 0.059156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8885 %
Double Excitation Contribution : 8.1115 %
||T1||/||T2|| : 3.3657
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 | | 0.563113 |
| 3 1 | 2 2 | 13 | | 0.743346 |
| 3 1 | 4 2 | 15 | | 0.208760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075730 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.086860 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069009 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079138 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088761 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087496 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.097373 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.191717
Printed all double excitations greater than 0.056961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3791 %
Double Excitation Contribution : 8.6209 %
||T1||/||T2|| : 3.2557
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 | | 0.938590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.090193 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.122063 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.098965 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.147777 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116093 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.070969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
*******************************************************************************
--------------------------
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 0.1628797082 4.4321823189
2 0.2622558295 7.1363441371
3 0.3319181327 9.0319518364
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.785359099938332
@@ 3 2 -7.685982978630198
@@ 3 3 -7.616320675360204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.0081 % / 1.4827 %
||T1||/||T2|| : 8.1287
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 | | 0.698704 |
| 3 1 | 2 2 | 13 | | -0.618855 |
| 3 1 | 3 2 | 14 | | 0.257123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032150 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040108 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034123 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.044752 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039663 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024628 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030713 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026739 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.032958 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198504
Printed all double excitations greater than 0.024420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0166 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9769 %
||T1||/||T2|| : 7.0299
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 | | 0.691200 |
| 3 1 | 2 2 | 13 | | 0.636423 |
| 3 1 | 4 2 | 15 | | 0.236585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037175 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046012 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039555 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.053958 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045921 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030276 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037445 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030200 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038735 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1123 %
Double Excitation Contribution (+/-): 0.0069 % / 1.8808 %
||T1||/||T2|| : 7.2094
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 | | 0.321673 |
| 3 1 | 3 2 | 14 | | 0.923648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028252 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048218 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.053330 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045568 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.055480 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027478
*******************************************************************************
--------------------------
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 0.3431478200 9.3375271710
2 0.5905246697 16.0689936732
3 0.7187036357 19.5569207639
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605090988098359
@@ 4 2 -7.357714138385416
@@ 4 3 -7.229535172411543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2828 %
Double Excitation Contribution : 8.7172 %
||T1||/||T2|| : 3.2360
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 | | 0.951246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098089 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.118627 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104950 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.130825 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116106 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.191084
Printed all double excitations greater than 0.059050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8548 %
Double Excitation Contribution : 97.1452 %
||T1||/||T2|| : 0.1714
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 | | -0.054985 |
| 4 1 | 2 2 | 6 | | -0.051877 |
| 4 1 | 3 2 | 7 | | -0.150911 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.290973 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359188 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.215045 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359188 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.393011 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.243302 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.215045 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.243302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8582
Printed all single excitations greater than 0.033792
Printed all double excitations greater than 0.197125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5360 %
Double Excitation Contribution : 91.4640 %
||T1||/||T2|| : 0.3055
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 | | 0.136545 |
| 4 1 | 3 2 | 7 | | 0.254415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468442 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.235411 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.235450 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.412585 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.209014 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.216505 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.209018 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.216503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8747
Printed all single excitations greater than 0.058433
Printed all double excitations greater than 0.191274
*******************************************************************************
--------------------------
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 0.3430459408 9.3347548955
2 0.5819726458 15.8362812656
3 0.7046587849 19.1747409315
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605192867352412
@@ 4 2 -7.366266162265031
@@ 4 3 -7.243580023254259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9551 %
Double Excitation Contribution (+/-): 0.0064 % / 2.0385 %
||T1||/||T2|| : 6.9212
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 | | 0.984890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.049764 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.060437 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052626 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.066941 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.059978 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0158 % / 99.9842 %
||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 | -0.293239 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365534 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.223287 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365534 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.410895 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.257764 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.223287 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.257764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8687
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9591 %
Double Excitation Contribution (+/-): 0.0085 % / 99.0324 %
||T1||/||T2|| : 0.0984
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 | | -0.074928 |
| 4 1 | 3 2 | 7 | | -0.060795 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505595 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282451 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.334402 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505595 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.282451 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.334402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.019587
Printed all double excitations greater than 0.199039
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1532
Total number of amplitudes in ccsd : 1576
Iter. 1: Coupled cluster RSTAR energy : -7.9482388081047333
Iter. 1: Coupled cluster CC3 energy : -7.9483634805397134
Iter. 2: Coupled cluster CC3 energy : -7.9483850280558839
Iter. 3: Coupled cluster CC3 energy : -7.9483919661765752
Iter. 4: Coupled cluster CC3 energy : -7.9483934161654357
Iter. 5: Coupled cluster CC3 energy : -7.9483935297245090
Iter. 6: Coupled cluster CC3 energy : -7.9483934153497424
Iter. 7: Coupled cluster CC3 energy : -7.9483934121793309
CC3 energy converged to within 0.10D-07 is -7.948393412179
Final 2-norm of the CC vector function: 1.36269060D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9482388081
Total CC3 energy: -7.9483934122
+--------------------------------------------+
! 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= 0.265821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430412623 3.8923507459
2 0.2417823518 6.5792324704
3 0.2656863991 7.2296946858
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.805352149894689
@@ 1 2 -7.706611060366940
@@ 1 3 -7.682707013061434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7895 %
Double Excitation Contribution : 8.2105 %
||T1||/||T2|| : 3.3436
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 | | 0.851720 |
| 1 1 | 2 2 | 24 | | -0.215191 |
| 1 1 | 3 2 | 25 | | -0.349376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125430 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7603 %
Double Excitation Contribution : 8.2397 %
||T1||/||T2|| : 3.3371
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 | | 0.876575 |
| 1 1 | 3 2 | 25 | | -0.337739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2850 %
Double Excitation Contribution : 7.7150 %
||T1||/||T2|| : 3.4586
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 | | 0.423780 |
| 1 1 | 2 2 | 24 | | 0.255137 |
| 1 1 | 3 2 | 25 | | 0.798573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081280 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063434 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099936 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089959 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107346 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.099447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055552
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= 0.265686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143041 3.892351
2 0.241782 6.579233
3 0.265686 7.229695
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 -7.682707009156932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7895 %
Double Excitation Contribution : 8.2105 %
||T1||/||T2|| : 3.3436
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 | | 0.851720 |
| 1 1 | 2 2 | 24 | | -0.215191 |
| 1 1 | 3 2 | 25 | | -0.349376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125430 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7603 %
Double Excitation Contribution : 8.2397 %
||T1||/||T2|| : 3.3371
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 | | 0.876575 |
| 1 1 | 3 2 | 25 | | -0.337739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2850 %
Double Excitation Contribution : 7.7150 %
||T1||/||T2|| : 3.4586
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 | | 0.423780 |
| 1 1 | 2 2 | 24 | | 0.255137 |
| 1 1 | 3 2 | 25 | | 0.798573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081280 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.063434 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.099936 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089959 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107346 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.099447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055552
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= 0.241782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143043 3.892387
2 0.241783 6.579245
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 -7.706610590190908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7895 %
Double Excitation Contribution : 8.2105 %
||T1||/||T2|| : 3.3436
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 | | 0.851721 |
| 1 1 | 2 2 | 24 | | -0.215188 |
| 1 1 | 3 2 | 25 | | -0.349377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086970 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125429 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106905 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113938 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7603 %
Double Excitation Contribution : 8.2397 %
||T1||/||T2|| : 3.3371
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 | | 0.876575 |
| 1 1 | 3 2 | 25 | | -0.337739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076990 |
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.113445 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089941 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.147938 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191583
Printed all double excitations greater than 0.057410
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143051 3.892618
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.805342322864986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7945 %
Double Excitation Contribution : 8.2055 %
||T1||/||T2|| : 3.3447
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 | | 0.851745 |
| 1 1 | 2 2 | 24 | | -0.215184 |
| 1 1 | 3 2 | 25 | | -0.349382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086916 |
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.125374 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106882 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113907 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191619
Printed all double excitations greater than 0.057291
--------------------------
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= 0.264974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1303664935 3.5474527422
2 0.2223430215 6.0502613838
3 0.2648519334 7.2069877173
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.818026918699809
@@ 1 2 -7.726050390703996
@@ 1 3 -7.683541478824900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.0119 % / 1.1808 %
||T1||/||T2|| : 9.1018
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 | | 0.838630 |
| 1 1 | 2 2 | 24 | | -0.335615 |
| 1 1 | 3 2 | 25 | | -0.308726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4052 %
Double Excitation Contribution (+/-): 0.0051 % / 1.5897 %
||T1||/||T2|| : 7.8552
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 | | 0.246031 |
| 1 1 | 2 2 | 24 | | 0.805859 |
| 1 1 | 3 2 | 25 | | -0.377420 |
| 1 1 | 6 2 | 28 | | 0.308176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057237 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032072 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9000 %
Double Excitation Contribution (+/-): 0.0087 % / 2.0913 %
||T1||/||T2|| : 6.8278
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 | | 0.447162 |
| 1 1 | 2 2 | 24 | | 0.221139 |
| 1 1 | 3 2 | 25 | | 0.823222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042233 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042597 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031766 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039427 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031496 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050209 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044984 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054568 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028983
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= 0.264852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130366 3.547453
2 0.222343 6.050261
3 0.264852 7.206988
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 -7.683541483446857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.0119 % / 1.1808 %
||T1||/||T2|| : 9.1018
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 | | 0.838630 |
| 1 1 | 2 2 | 24 | | -0.335615 |
| 1 1 | 3 2 | 25 | | -0.308726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4052 %
Double Excitation Contribution (+/-): 0.0051 % / 1.5897 %
||T1||/||T2|| : 7.8552
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 | | 0.246031 |
| 1 1 | 2 2 | 24 | | 0.805859 |
| 1 1 | 3 2 | 25 | | -0.377420 |
| 1 1 | 6 2 | 28 | | 0.308176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057237 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032072 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9000 %
Double Excitation Contribution (+/-): 0.0087 % / 2.0913 %
||T1||/||T2|| : 6.8278
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 | | 0.447162 |
| 1 1 | 2 2 | 24 | | 0.221139 |
| 1 1 | 3 2 | 25 | | 0.823222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042233 |
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042597 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031766 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.039427 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031496 |
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050209 |
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044984 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054568 |
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028983
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= 0.222343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130365 3.547403
2 0.222342 6.050231
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 -7.726051518597894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.0119 % / 1.1808 %
||T1||/||T2|| : 9.1018
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 | | 0.838630 |
| 1 1 | 2 2 | 24 | | -0.335613 |
| 1 1 | 3 2 | 25 | | -0.308727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4052 %
Double Excitation Contribution (+/-): 0.0051 % / 1.5897 %
||T1||/||T2|| : 7.8552
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 | | 0.246026 |
| 1 1 | 2 2 | 24 | | 0.805861 |
| 1 1 | 3 2 | 25 | | -0.377418 |
| 1 1 | 6 2 | 28 | | 0.308177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057236 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.032071 |
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035206 |
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041011 |
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044678 |
| 1 1 1 1 | 12 2 2 2 | 34 24 | (-) 585 | 0.025893 |
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.027533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025257
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130361 3.547298
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.818032616333334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.0119 % / 1.1808 %
||T1||/||T2|| : 9.1018
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 | | 0.838630 |
| 1 1 | 2 2 | 24 | | -0.335613 |
| 1 1 | 3 2 | 25 | | -0.308727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.034251 |
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037286 |
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046804 |
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.047326 |
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
*******************************************************************************
--------------------------
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= 0.346974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823129422 4.9609875166
2 0.2710103034 7.3745654917
3 0.3468444148 9.4381166311
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.766080469980306
@@ 2 2 -7.677383108742553
@@ 2 3 -7.601548997421509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768596 |
| 2 1 | 2 2 | 13 | | -0.535575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563524 |
| 2 1 | 2 2 | 13 | | 0.741974 |
| 2 1 | 4 2 | 15 | | 0.208757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2270 %
Double Excitation Contribution : 8.7730 %
||T1||/||T2|| : 3.2247
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 | | 0.937767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
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= 0.346844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182313 4.960988
2 0.271010 7.374566
3 0.346844 9.438117
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 -7.601548993333075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768596 |
| 2 1 | 2 2 | 13 | | -0.535575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563524 |
| 2 1 | 2 2 | 13 | | 0.741974 |
| 2 1 | 4 2 | 15 | | 0.208757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2270 %
Double Excitation Contribution : 8.7730 %
||T1||/||T2|| : 3.2247
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 | | 0.937767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 |
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
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= 0.271010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182317 4.961090
2 0.271013 7.374642
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.677380307696861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768604 |
| 2 1 | 2 2 | 13 | | -0.535565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086103 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101030 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109111 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097399 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065798 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070839 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070120 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069906 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563513 |
| 2 1 | 2 2 | 13 | | 0.741982 |
| 2 1 | 4 2 | 15 | | 0.208759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057728 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076629 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087724 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069528 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080486 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089857 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088440 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098206 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182321 4.961217
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.766072023613013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0833 %
Double Excitation Contribution : 8.9167 %
||T1||/||T2|| : 3.1961
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 | | 0.768630 |
| 2 1 | 2 2 | 13 | | -0.535576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086048 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100987 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089978 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109087 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097388 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065756 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070807 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070095 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069889 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
*******************************************************************************
--------------------------
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= 0.331918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628078253 4.4302262870
2 0.2621574093 7.1336659875
3 0.3318401210 9.0298290279
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.785585586863824
@@ 2 2 -7.686236002896911
@@ 2 3 -7.616553291213722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4758 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698477 |
| 2 1 | 2 2 | 13 | | -0.618837 |
| 2 1 | 3 2 | 14 | | 0.256963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691048 |
| 2 1 | 2 2 | 13 | | 0.636316 |
| 2 1 | 4 2 | 15 | | 0.236722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0706 %
Double Excitation Contribution (+/-): 0.0073 % / 1.9221 %
||T1||/||T2|| : 7.1294
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 | | 0.321068 |
| 2 1 | 3 2 | 14 | | 0.923630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
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= 0.331840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162808 4.430226
2 0.262157 7.133666
3 0.331840 9.029829
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 -7.616553293979836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4758 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698477 |
| 2 1 | 2 2 | 13 | | -0.618837 |
| 2 1 | 3 2 | 14 | | 0.256963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691048 |
| 2 1 | 2 2 | 13 | | 0.636316 |
| 2 1 | 4 2 | 15 | | 0.236722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0706 %
Double Excitation Contribution (+/-): 0.0073 % / 1.9221 %
||T1||/||T2|| : 7.1294
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 | | 0.321068 |
| 2 1 | 3 2 | 14 | | 0.923630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 |
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 |
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 |
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 |
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 |
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
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= 0.262157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162806 4.430181
2 0.262155 7.133607
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.686238182955503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4757 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698482 |
| 2 1 | 2 2 | 13 | | -0.618833 |
| 2 1 | 3 2 | 14 | | 0.256962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691043 |
| 2 1 | 2 2 | 13 | | 0.636321 |
| 2 1 | 4 2 | 15 | | 0.236723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039993 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054460 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030786 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037937 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162804 4.430119
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.785589532345341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4757 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698482 |
| 2 1 | 2 2 | 13 | | -0.618833 |
| 2 1 | 3 2 | 14 | | 0.256962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 |
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 |
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 |
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
*******************************************************************************
--------------------------
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= 0.346974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823129422 4.9609875166
2 0.2710103034 7.3745654917
3 0.3468444148 9.4381166311
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.766080469980308
@@ 3 2 -7.677383108742553
@@ 3 3 -7.601548997421512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768596 |
| 3 1 | 2 2 | 13 | | -0.535575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563524 |
| 3 1 | 2 2 | 13 | | 0.741974 |
| 3 1 | 4 2 | 15 | | 0.208757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2270 %
Double Excitation Contribution : 8.7730 %
||T1||/||T2|| : 3.2247
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 | | 0.937767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
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= 0.346844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182313 4.960988
2 0.271010 7.374566
3 0.346844 9.438117
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 -7.601548993333077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768596 |
| 3 1 | 2 2 | 13 | | -0.535575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086102 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101029 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109110 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097398 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065799 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070840 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070121 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069907 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563524 |
| 3 1 | 2 2 | 13 | | 0.741974 |
| 3 1 | 4 2 | 15 | | 0.208757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057729 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076631 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087726 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069529 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080485 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089856 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088439 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098205 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2270 %
Double Excitation Contribution : 8.7730 %
||T1||/||T2|| : 3.2247
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 | | 0.937767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091613 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.123537 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100011 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.149033 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116760 |
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.071244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
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= 0.271010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182317 4.961090
2 0.271013 7.374642
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.677380307696860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0782 %
Double Excitation Contribution : 8.9218 %
||T1||/||T2|| : 3.1951
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 | | 0.768604 |
| 3 1 | 2 2 | 13 | | -0.535565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086103 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.101030 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090007 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109111 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097399 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065798 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070839 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070120 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069906 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7315 %
Double Excitation Contribution : 8.2685 %
||T1||/||T2|| : 3.3308
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 | | 0.563513 |
| 3 1 | 2 2 | 13 | | 0.741982 |
| 3 1 | 4 2 | 15 | | 0.208759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057728 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076629 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.087724 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069528 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080486 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089857 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.088440 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098206 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.094386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182321 4.961217
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.766072023613014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0833 %
Double Excitation Contribution : 8.9167 %
||T1||/||T2|| : 3.1961
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 | | 0.768630 |
| 3 1 | 2 2 | 13 | | -0.535576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086048 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100987 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089978 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109087 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.097388 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065756 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070807 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070095 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.069889 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
*******************************************************************************
--------------------------
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= 0.331918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1628078253 4.4302262870
2 0.2621574093 7.1336659875
3 0.3318401210 9.0298290279
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.785585586863825
@@ 3 2 -7.686236002896909
@@ 3 3 -7.616553291213723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4758 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698477 |
| 3 1 | 2 2 | 13 | | -0.618837 |
| 3 1 | 3 2 | 14 | | 0.256963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691048 |
| 3 1 | 2 2 | 13 | | 0.636316 |
| 3 1 | 4 2 | 15 | | 0.236722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0706 %
Double Excitation Contribution (+/-): 0.0073 % / 1.9221 %
||T1||/||T2|| : 7.1294
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 | | 0.321068 |
| 3 1 | 3 2 | 14 | | 0.923630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
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= 0.331840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162808 4.430226
2 0.262157 7.133666
3 0.331840 9.029829
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 -7.616553293979838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4758 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698477 |
| 3 1 | 2 2 | 13 | | -0.618837 |
| 3 1 | 3 2 | 14 | | 0.256963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040654 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031214 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027131 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691048 |
| 3 1 | 2 2 | 13 | | 0.636316 |
| 3 1 | 4 2 | 15 | | 0.236722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039994 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054461 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030785 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037936 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0706 %
Double Excitation Contribution (+/-): 0.0073 % / 1.9221 %
||T1||/||T2|| : 7.1294
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 | | 0.321068 |
| 3 1 | 3 2 | 14 | | 0.923630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028610 |
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049009 |
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054024 |
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046089 |
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056032 |
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027781
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= 0.262157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162806 4.430181
2 0.262155 7.133607
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.686238182955501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4757 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698482 |
| 3 1 | 2 2 | 13 | | -0.618833 |
| 3 1 | 3 2 | 14 | | 0.256962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9767 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0165 %
||T1||/||T2|| : 6.9587
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 | | 0.691043 |
| 3 1 | 2 2 | 13 | | 0.636321 |
| 3 1 | 4 2 | 15 | | 0.236723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037771 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046571 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039993 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.054460 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046222 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030786 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037937 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030582 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039123 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162804 4.430119
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.785589532345341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4757 %
Double Excitation Contribution (+/-): 0.0086 % / 1.5157 %
||T1||/||T2|| : 8.0378
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 | | 0.698482 |
| 3 1 | 2 2 | 13 | | -0.618833 |
| 3 1 | 3 2 | 14 | | 0.256962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032713 |
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040655 |
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034549 |
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045198 |
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039944 |
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025134 |
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031213 |
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027130 |
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033346 |
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024692
*******************************************************************************
--------------------------
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= 0.718704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429872933 9.3331590183
2 0.5831816049 15.8691787159
3 0.7117674677 19.3681780307
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605406118836918
@@ 4 2 -7.365211807252182
@@ 4 3 -7.236625944516716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1074 %
Double Excitation Contribution : 8.8926 %
||T1||/||T2|| : 3.2008
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 | | 0.950311 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099585 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105974 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131982 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116784 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6252 %
Double Excitation Contribution : 97.3748 %
||T1||/||T2|| : 0.1642
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 | | -0.055100 |
| 4 1 | 2 2 | 6 | | -0.049411 |
| 4 1 | 3 2 | 7 | | -0.143938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293493 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361879 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213374 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361879 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395077 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241113 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213374 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.032405
Printed all double excitations greater than 0.197357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1421 %
Double Excitation Contribution : 92.8579 %
||T1||/||T2|| : 0.2773
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 | | 0.123249 |
| 4 1 | 3 2 | 7 | | 0.233356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.471756 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.233505 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.233574 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425957 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.210930 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.220468 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.210935 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.220465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.053450
Printed all double excitations greater than 0.192726
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= 0.711767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342988 9.333167
2 0.583194 15.869507
3 0.711779 19.368495
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.236614306513108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1074 %
Double Excitation Contribution : 8.8926 %
||T1||/||T2|| : 3.2008
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 | | 0.950311 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099585 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120060 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105975 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131982 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116784 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6253 %
Double Excitation Contribution : 97.3747 %
||T1||/||T2|| : 0.1642
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 | | -0.055098 |
| 4 1 | 2 2 | 6 | | -0.049413 |
| 4 1 | 3 2 | 7 | | -0.143941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293487 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361876 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213373 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361876 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395082 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241115 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213373 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8589
Printed all single excitations greater than 0.032406
Printed all double excitations greater than 0.197357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1420 %
Double Excitation Contribution : 92.8580 %
||T1||/||T2|| : 0.2773
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 | | 0.123248 |
| 4 1 | 3 2 | 7 | | 0.233354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.471760 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.233509 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.233578 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.425952 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.210927 |
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.220466 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.210932 |
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.220463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.053449
Printed all double excitations greater than 0.192726
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= 0.583194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342993 9.333328
2 0.583409 15.875379
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= 0.583409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342993 9.333327
2 0.583409 15.875369
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.364984318454198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1116 %
Double Excitation Contribution : 8.8884 %
||T1||/||T2|| : 3.2017
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 | | 0.950334 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099549 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.120019 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105950 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131955 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116775 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190905
Printed all double excitations greater than 0.059627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6294 %
Double Excitation Contribution : 97.3706 %
||T1||/||T2|| : 0.1643
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 | | -0.055081 |
| 4 1 | 2 2 | 6 | | -0.049473 |
| 4 1 | 3 2 | 7 | | -0.144070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.293407 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361805 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.213435 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361805 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.395035 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.241166 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.213435 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.241166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8588
Printed all single excitations greater than 0.032431
Printed all double excitations greater than 0.197353
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343003 9.333598
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.605389988701020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1193 %
Double Excitation Contribution : 8.8807 %
||T1||/||T2|| : 3.2032
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 | | 0.950375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099471 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.119948 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105895 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.131907 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116750 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.063915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.190913
Printed all double excitations greater than 0.059601
*******************************************************************************
--------------------------
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= 0.704659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3429574951 9.3323481669
2 0.5743862033 15.6298436633
3 0.6970706865 18.9682582730
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.605435917075791
@@ 4 2 -7.374007208865677
@@ 4 3 -7.251322725636116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0830 %
||T1||/||T2|| : 6.8448
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 | | 0.984663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0154 % / 99.9846 %
||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 | -0.294802 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367510 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221152 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367510 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413197 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255562 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221152 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
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 : 18.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8062 %
Double Excitation Contribution (+/-): 0.0085 % / 99.1854 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.068724 |
| 4 1 | 3 2 | 7 | | -0.055273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.508352 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.278932 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.335936 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.508352 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.278932 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.335936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.017957
Printed all double excitations greater than 0.199192
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= 0.697071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342957 9.332339
2 0.574400 15.630212
3 0.697084 18.968631
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.251309044390434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0830 %
||T1||/||T2|| : 6.8448
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 | | 0.984663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0154 % / 99.9846 %
||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 | -0.294802 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367510 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221152 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367510 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413197 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255562 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221152 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
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 : 18.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8062 %
Double Excitation Contribution (+/-): 0.0085 % / 99.1854 %
||T1||/||T2|| : 0.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 6 | | -0.068724 |
| 4 1 | 3 2 | 7 | | -0.055273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.508352 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.278932 |
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.335936 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.508352 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.278932 |
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.335936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.017957
Printed all double excitations greater than 0.199192
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= 0.574400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342952 9.332202
2 0.574611 15.635973
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= 0.574611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342952 9.332202
2 0.574611 15.635963
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.373782332655368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9102 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0830 %
||T1||/||T2|| : 6.8448
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 | | 0.984663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050678 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061299 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053297 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067636 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060413 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0154 % / 99.9846 %
||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 | -0.294778 |
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.367483 |
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.221192 |
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.367483 |
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.413161 |
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.255583 |
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.221192 |
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.255583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
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= 0.342952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342962 9.332470
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.605431429073397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9127 %
Double Excitation Contribution (+/-): 0.0068 % / 2.0805 %
||T1||/||T2|| : 6.8491
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 | | 0.984676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050618 |
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.061240 |
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053255 |
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.067599 |
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060400 |
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.032583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028895
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8901060545
Total MP2 energy: -7.9371792842
Total CC2 energy: -7.9372945934
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1510095 | 4.10918 | 33142.754 | 96.50 |
| ^1A1 | 2 | 0.2492734 | 6.78307 | 54709.178 | 96.12 |
| ^1A1 | 3 | 0.2706603 | 7.36504 | 59403.078 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1325950 | 3.60809 | 29101.246 | 99.49 |
| ^3A1 | 2 | 0.2257088 | 6.14185 | 49537.353 | 99.28 |
| ^3A1 | 3 | 0.2701467 | 7.35107 | 59290.342 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1903708 | 5.18025 | 41781.551 | 95.69 |
| ^1B1 | 2 | 0.2768044 | 7.53223 | 60751.534 | 95.71 |
| ^1B1 | 3 | 0.3560063 | 9.68742 | 78134.351 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1671627 | 4.54873 | 36687.973 | 99.47 |
| ^3B1 | 2 | 0.2666254 | 7.25525 | 58517.521 | 98.97 |
| ^3B1 | 3 | 0.3382663 | 9.20469 | 74240.868 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1903708 | 5.18025 | 41781.551 | 95.69 |
| ^1B2 | 2 | 0.2768044 | 7.53223 | 60751.534 | 95.71 |
| ^1B2 | 3 | 0.3560063 | 9.68742 | 78134.351 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1671627 | 4.54873 | 36687.973 | 99.47 |
| ^3B2 | 2 | 0.2666254 | 7.25525 | 58517.521 | 98.97 |
| ^3B2 | 3 | 0.3382663 | 9.20469 | 74240.868 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3506350 | 9.54126 | 76955.493 | 95.61 |
| ^1A2 | 2 | 0.7177772 | 19.53171 | 157533.892 | 0.05 |
| ^1A2 | 3 | 0.7850063 | 21.36111 | 172288.960 | 86.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3511088 | 9.55416 | 77059.472 | 99.21 |
| ^3A2 | 2 | 0.7175944 | 19.52674 | 157493.760 | 0.00 |
| ^3A2 | 3 | 0.7838679 | 21.33013 | 172039.117 | 99.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7862850947
2 ^1A1 -7.6880212341
3 ^1A1 -7.6666342506
1 ^3A1 -7.8046995608
2 ^3A1 -7.7115858033
3 ^3A1 -7.6671479159
1 ^1B1 -7.7469238372
2 ^1B1 -7.6604902345
3 ^1B1 -7.5812882934
1 ^3B1 -7.7701318853
2 ^3B1 -7.6706691482
3 ^3B1 -7.5990283054
1 ^1B2 -7.7469238372
2 ^1B2 -7.6604902345
3 ^1B2 -7.5812882934
1 ^3B2 -7.7701318853
2 ^3B2 -7.6706691482
3 ^3B2 -7.5990283054
1 ^1A2 -7.5866595648
2 ^1A2 -7.2195173593
3 ^1A2 -7.1522883228
1 ^3A2 -7.5861858006
2 ^3A2 -7.2197002139
3 ^3A2 -7.1534266907
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9372945934
Total CCSD energy: -7.9482388081
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1433639 | 3.90113 | 31464.731 | 92.00 |
| ^1A1 | 2 | 0.2419362 | 6.58342 | 53098.849 | 91.89 |
| ^1A1 | 3 | 0.2658210 | 7.23336 | 58340.962 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1303478 | 3.54694 | 28608.027 | 98.83 |
| ^3A1 | 2 | 0.2223791 | 6.05124 | 48806.573 | 98.44 |
| ^3A1 | 3 | 0.2649741 | 7.21031 | 58155.091 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1825333 | 4.96699 | 40061.439 | 91.25 |
| ^1B1 | 2 | 0.2711639 | 7.37875 | 59513.606 | 91.89 |
| ^1B1 | 3 | 0.3469744 | 9.44165 | 76152.086 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628797 | 4.43218 | 35747.964 | 98.51 |
| ^3B1 | 2 | 0.2622558 | 7.13634 | 57558.501 | 98.02 |
| ^3B1 | 3 | 0.3319181 | 9.03195 | 72847.609 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1825333 | 4.96699 | 40061.439 | 91.25 |
| ^1B2 | 2 | 0.2711639 | 7.37875 | 59513.606 | 91.89 |
| ^1B2 | 3 | 0.3469744 | 9.44165 | 76152.086 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628797 | 4.43218 | 35747.964 | 98.51 |
| ^3B2 | 2 | 0.2622558 | 7.13634 | 57558.501 | 98.02 |
| ^3B2 | 3 | 0.3319181 | 9.03195 | 72847.609 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3431478 | 9.33753 | 75312.241 | 91.28 |
| ^1A2 | 2 | 0.5905247 | 16.06899 | 129605.183 | 2.85 |
| ^1A2 | 3 | 0.7187036 | 19.55692 | 157737.214 | 8.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3430459 | 9.33475 | 75289.881 | 97.96 |
| ^3A2 | 2 | 0.5819726 | 15.83628 | 127728.231 | 0.00 |
| ^3A2 | 3 | 0.7046588 | 19.17474 | 154654.726 | 0.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8048749446
2 ^1A1 -7.7063026480
3 ^1A1 -7.6824178246
1 ^3A1 -7.8178910465
2 ^3A1 -7.7258596962
3 ^3A1 -7.6832647155
1 ^1B1 -7.7657054606
2 ^1B1 -7.6770748634
3 ^1B1 -7.6012643715
1 ^3B1 -7.7853590999
2 ^3B1 -7.6859829786
3 ^3B1 -7.6163206754
1 ^1B2 -7.7657054606
2 ^1B2 -7.6770748634
3 ^1B2 -7.6012643715
1 ^3B2 -7.7853590999
2 ^3B2 -7.6859829786
3 ^3B2 -7.6163206754
1 ^1A2 -7.6050909881
2 ^1A2 -7.3577141384
3 ^1A2 -7.2295351724
1 ^3A2 -7.6051928674
2 ^3A2 -7.3662661623
3 ^3A2 -7.2435800233
Total SCF energy: -7.8901060545
Total RSTAR energy: -7.9482388081
Total CC3 energy: -7.9483934122
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1430511 | 3.89262 | 31396.085 | 91.79 |
| ^1A1 | 2 | 0.2417828 | 6.57925 | 53065.195 | 91.76 |
| ^1A1 | 3 | 0.2656864 | 7.22969 | 58311.425 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1303608 | 3.54730 | 28610.887 | 98.81 |
| ^3A1 | 2 | 0.2223419 | 6.05023 | 48798.405 | 98.41 |
| ^3A1 | 3 | 0.2648519 | 7.20699 | 58128.279 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1823214 | 4.96122 | 40014.919 | 91.08 |
| ^1B1 | 2 | 0.2710131 | 7.37464 | 59480.501 | 91.73 |
| ^1B1 | 3 | 0.3468444 | 9.43812 | 76123.550 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628039 | 4.43012 | 35731.321 | 98.48 |
| ^3B1 | 2 | 0.2621552 | 7.13361 | 57536.422 | 97.98 |
| ^3B1 | 3 | 0.3318401 | 9.02983 | 72830.487 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1823214 | 4.96122 | 40014.919 | 91.08 |
| ^1B2 | 2 | 0.2710131 | 7.37464 | 59480.501 | 91.73 |
| ^1B2 | 3 | 0.3468444 | 9.43812 | 76123.550 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628039 | 4.43012 | 35731.321 | 98.48 |
| ^3B2 | 2 | 0.2621552 | 7.13361 | 57536.422 | 97.98 |
| ^3B2 | 3 | 0.3318401 | 9.02983 | 72830.487 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3430034 | 9.33360 | 75280.549 | 91.12 |
| ^1A2 | 2 | 0.5834091 | 15.87537 | 128043.495 | 2.63 |
| ^1A2 | 3 | 0.7117791 | 19.36849 | 156217.455 | 7.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3429620 | 9.33247 | 75271.454 | 97.91 |
| ^3A2 | 2 | 0.5746111 | 15.63596 | 126112.554 | 0.00 |
| ^3A2 | 3 | 0.6970844 | 18.96863 | 152992.333 | 0.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8053423229
2 ^1A1 -7.7066105902
3 ^1A1 -7.6827070092
1 ^3A1 -7.8180326163
2 ^3A1 -7.7260515186
3 ^3A1 -7.6835414834
1 ^1B1 -7.7660720236
2 ^1B1 -7.6773803077
3 ^1B1 -7.6015489933
1 ^3B1 -7.7855895323
2 ^3B1 -7.6862381830
3 ^3B1 -7.6165532940
1 ^1B2 -7.7660720236
2 ^1B2 -7.6773803077
3 ^1B2 -7.6015489933
1 ^3B2 -7.7855895323
2 ^3B2 -7.6862381830
3 ^3B2 -7.6165532940
1 ^1A2 -7.6053899887
2 ^1A2 -7.3649843185
3 ^1A2 -7.2366143065
1 ^3A2 -7.6054314291
2 ^3A2 -7.3737823327
3 ^3A2 -7.2513090444
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 632.459 106.813
Date and time (Linux) : Wed Oct 9 17:24:08 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 33 seconds
Total wall time used in DALTON: 1 minute 47 seconds
Date and time (Linux) : Wed Oct 9 17:24:08 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink