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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 17:20:26 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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-pVDZ"
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 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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 -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.34347699 3.41477769 11.39047229
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 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
-2.488072 -0.581097 -0.167384 -0.067446
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 17:20:26 2019
Host name : nazare079.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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.960603
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0
Virial theorem: -V/T = 1.985502
@ MULPOP Li 0.23; H -0.23;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0
Virial theorem: -V/T = 1.991066
@ MULPOP Li 0.07; H -0.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0
Virial theorem: -V/T = 1.991586
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0
Virial theorem: -V/T = 1.991567
@ MULPOP Li 0.03; H -0.03;
-----------------------------------------------------------------------------
@ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0
Virial theorem: -V/T = 1.991568
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0
Virial theorem: -V/T = 1.991567
@ MULPOP Li 0.04; H -0.04;
-----------------------------------------------------------------------------
@ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -7.978386745928 2.50D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976
0.30332278 0.37084475 0.70665601 0.72863742 0.94690694
2.04157740
2 B1 0.04410546 0.18186464 0.36528374 1.80617656
3 B2 0.04410546 0.18186464 0.36528374 1.80617656
4 A2 0.37084475
E(LUMO) : 0.00450789 au (symmetry 1)
- E(HOMO) : -0.30931472 au (symmetry 1)
------------------------------------------
gap : 0.31382261 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.016 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978386745928
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.089497857040
@ Final gradient norm: 0.000000250157
Date and time (Linux) : Wed Oct 9 17:20:26 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000
2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000
3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000
4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000
5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000
6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000
7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000
8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000
9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000
10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000
11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :s -1.6479 0.3931 0.3809 -1.3020
2 Li :s -4.8357 -0.3420 1.6535 -3.3959
3 Li :s -0.1454 -0.5056 -0.1675 0.0898
4 Li :pz -2.1513 2.1266 0.6546 -1.8802
5 Li :pz -0.0018 -0.1267 -0.3227 0.1913
6 Li :dxx 1.0102 0.4010 -0.5151 0.6052
7 Li :dyy 1.0102 0.4010 -0.5151 0.6052
8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701
9 H :s -0.4991 -0.3699 -2.4022 -0.0201
10 H :s 4.0089 -2.8231 1.8171 2.7065
11 H :pz 0.0159 -0.0046 0.0420 -1.2184
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0697 -1.2707 0.1479 -0.2457
2 Li :px 0.9530 0.8578 -0.0496 0.0803
3 Li :dxz -0.0517 0.1138 0.9959 -0.3254
4 H :px 0.0087 -0.0099 -0.0106 1.0728
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0697 -1.2707 0.1479 -0.2457
2 Li :py 0.9530 0.8578 -0.0496 0.0803
3 Li :dyz -0.0517 0.1138 0.9959 -0.3254
4 H :py 0.0087 -0.0099 -0.0106 1.0728
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:20:26 2019
Host name : nazare079.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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -8.0030320840210649
Iter. 1: Coupled cluster CC2 energy : -8.0030303880245164
Iter. 2: Coupled cluster CC2 energy : -8.0031402424197484
Iter. 3: Coupled cluster CC2 energy : -8.0031501038244812
Iter. 4: Coupled cluster CC2 energy : -8.0031475430727159
Iter. 5: Coupled cluster CC2 energy : -8.0031478081166405
Iter. 6: Coupled cluster CC2 energy : -8.0031478373309994
Iter. 7: Coupled cluster CC2 energy : -8.0031478309444815
CC2 energy converged to within 0.10D-07 is -8.003147830944
Final 2-norm of the CC vector function: 1.36797191D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total MP2 energy: -8.0030320840
Total CC2 energy: -8.0031478309
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1448919312 3.9427100101
2 0.2523955360 6.8680319018
3 0.2868095371 7.8044845079
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858255899696744
@@ 1 2 -7.750752294988170
@@ 1 3 -7.716338293889724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2037 %
Double Excitation Contribution : 3.7963 %
||T1||/||T2|| : 5.0341
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 | 10 | | 0.936501 |
| 1 1 | 3 2 | 12 | | 0.257467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.092615 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119419 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078893 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.063391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2643 %
Double Excitation Contribution : 2.7357 %
||T1||/||T2|| : 5.9627
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 | 11 | | 0.969669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050806 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118010 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.034512 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052322 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.056928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9067 %
Double Excitation Contribution : 4.0933 %
||T1||/||T2|| : 4.8405
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 | 10 | | -0.271072 |
| 1 1 | 3 2 | 12 | | 0.930468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.101711 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.114603 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082610 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.069604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040464
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1255140279 3.4154104366
2 0.2201919195 5.9917269216
3 0.2871156487 7.8128142283
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877633803055794
@@ 1 2 -7.782955911439803
@@ 1 3 -7.716032182286843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4976 %
Double Excitation Contribution (+/-): 0.0017 % / 0.5007 %
||T1||/||T2|| : 14.0727
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 | 10 | | 0.895860 |
| 1 1 | 2 2 | 11 | | -0.334615 |
| 1 1 | 3 2 | 12 | | 0.214091 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040372 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037119 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4002 %
Double Excitation Contribution (+/-): 0.0010 % / 0.5989 %
||T1||/||T2|| : 12.8731
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 | 10 | | 0.306379 |
| 1 1 | 2 2 | 11 | | 0.905866 |
| 1 1 | 3 2 | 12 | | 0.225315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.055526 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.018347 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024361 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.018438 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0425 %
Double Excitation Contribution (+/-): 0.0017 % / 0.9558 %
||T1||/||T2|| : 10.1707
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 | 10 | | -0.279890 |
| 1 1 | 3 2 | 12 | | 0.943058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036275 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.039276 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.054470 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041718 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.034298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019570
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823427109 4.9617975634
2 0.2875750596 7.8253154367
3 0.4535915394 12.3428536532
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.820805120072529
@@ 2 2 -7.715572771318178
@@ 2 3 -7.549556291535796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5035 %
Double Excitation Contribution : 4.4965 %
||T1||/||T2|| : 4.6086
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 | 5 | | 0.909811 |
| 2 1 | 2 2 | 6 | | -0.352916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0464 %
Double Excitation Contribution : 3.9536 %
||T1||/||T2|| : 4.9288
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 | 5 | | 0.354658 |
| 2 1 | 2 2 | 6 | | 0.912491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8835 %
Double Excitation Contribution : 3.1165 %
||T1||/||T2|| : 5.5756
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 | 7 | | 0.982407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633281256 4.4443843769
2 0.2757739815 7.5041917658
3 0.4069273796 11.0730572712
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839819705383535
@@ 2 2 -7.727373849442245
@@ 2 3 -7.596220451369341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4331 %
Double Excitation Contribution (+/-): 0.0013 % / 0.5656 %
||T1||/||T2|| : 13.2433
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 | 5 | | 0.857475 |
| 2 1 | 2 2 | 6 | | -0.470501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1735 %
Double Excitation Contribution (+/-): 0.0012 % / 0.8253 %
||T1||/||T2|| : 10.9542
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 | 5 | | 0.494438 |
| 2 1 | 2 2 | 6 | | 0.844022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0012 % / 0.6111 %
||T1||/||T2|| : 12.7398
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 | 6 | | -0.249573 |
| 2 1 | 3 2 | 7 | | -0.961190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1823427109 4.9617975634
2 0.2875750596 7.8253154367
3 0.4535915394 12.3428536532
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.820805120072526
@@ 3 2 -7.715572771318177
@@ 3 3 -7.549556291535795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5035 %
Double Excitation Contribution : 4.4965 %
||T1||/||T2|| : 4.6086
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 | 5 | | 0.909811 |
| 3 1 | 2 2 | 6 | | -0.352916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0464 %
Double Excitation Contribution : 3.9536 %
||T1||/||T2|| : 4.9288
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 | 5 | | 0.354658 |
| 3 1 | 2 2 | 6 | | 0.912491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8835 %
Double Excitation Contribution : 3.1165 %
||T1||/||T2|| : 5.5756
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 | 7 | | 0.982407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035307
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1633281256 4.4443843769
2 0.2757739815 7.5041917658
3 0.4069273796 11.0730572712
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839819705383535
@@ 3 2 -7.727373849442245
@@ 3 3 -7.596220451369341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4331 %
Double Excitation Contribution (+/-): 0.0013 % / 0.5656 %
||T1||/||T2|| : 13.2433
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 | 5 | | 0.857475 |
| 3 1 | 2 2 | 6 | | -0.470501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1735 %
Double Excitation Contribution (+/-): 0.0012 % / 0.8253 %
||T1||/||T2|| : 10.9542
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 | 5 | | 0.494438 |
| 3 1 | 2 2 | 6 | | 0.844022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3876 %
Double Excitation Contribution (+/-): 0.0012 % / 0.6111 %
||T1||/||T2|| : 12.7398
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 | 6 | | -0.249573 |
| 3 1 | 3 2 | 7 | | -0.961190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015651
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4404997003 11.9866065902
2 0.7075195182 19.2525854450
3 0.8445995362 22.9827224822
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.562648130609032
@@ 4 2 -7.295628312774328
@@ 4 3 -7.158548294775845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3308 %
Double Excitation Contribution : 4.6692 %
||T1||/||T2|| : 4.5185
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 | 2 | | 0.976374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051739 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044079 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044079 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.053399 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.087896 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.101570 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.100598 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.069537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2309 %
Double Excitation Contribution : 99.7691 %
||T1||/||T2|| : 0.0481
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 | 2 | | 0.048057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.009611
Printed all double excitations greater than 0.199769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | 0.707106 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.140
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4389910711 11.9455546993
2 0.7068403547 19.2341044664
3 0.8445995743 22.9827235199
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564156759887654
@@ 4 2 -7.296307476260115
@@ 4 3 -7.158548256642455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3760 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6230 %
||T1||/||T2|| : 12.6194
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 | 2 | | 0.996875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.034931 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.045911 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.037794 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2341 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 | 5 5 | (-) 37 | 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 : 22.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0007
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 | 2 1 2 2 | 6 5 | (-) 38 | 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
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0031478309444815
Iter. 1: Coupled cluster CCSD energy : -8.0089764496270988
Iter. 2: Coupled cluster CCSD energy : -8.0113520175165025
Iter. 3: Coupled cluster CCSD energy : -8.0114709762519354
Iter. 4: Coupled cluster CCSD energy : -8.0115358385361084
Iter. 5: Coupled cluster CCSD energy : -8.0115289908029155
Iter. 6: Coupled cluster CCSD energy : -8.0115275950619065
Iter. 7: Coupled cluster CCSD energy : -8.0115297440033597
Iter. 8: Coupled cluster CCSD energy : -8.0115302775793840
Iter. 9: Coupled cluster CCSD energy : -8.0115302359918807
Iter. 10: Coupled cluster CCSD energy : -8.0115302201505045
Iter. 11: Coupled cluster CCSD energy : -8.0115302227941019
CCSD energy converged to within 0.10D-07 is -8.011530222794
Final 2-norm of the CC vector function: 3.71189910D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0031478309
Total CCSD energy: -8.0115302228
+--------------------------------------------+
! 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: 264
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 0.1357868758 3.6949488494
2 0.2432481768 6.6191195979
3 0.2800798241 7.6213597019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875743346946329
@@ 1 2 -7.768282045970018
@@ 1 3 -7.731450398735472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1597 %
Double Excitation Contribution : 8.8403 %
||T1||/||T2|| : 3.2112
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 | 10 | | 0.907848 |
| 1 1 | 3 2 | 12 | | 0.256337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115072 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.174966 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.134723 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190955
Printed all double excitations greater than 0.059465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9897 %
Double Excitation Contribution : 7.0103 %
||T1||/||T2|| : 3.6421
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 | 11 | | 0.943053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.089774 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.167956 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103571 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056518 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192862
Printed all double excitations greater than 0.052954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7561 %
Double Excitation Contribution : 8.2439 %
||T1||/||T2|| : 3.3362
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 | 10 | | -0.278773 |
| 1 1 | 3 2 | 12 | | 0.904173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116519 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158327 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132005 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057424
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.1225288413 3.3341793764
2 0.2171317635 5.9084558420
3 0.2797005309 7.6110386098
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889001381533260
@@ 1 2 -7.794398459248292
@@ 1 3 -7.731829691903902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7586 %
Double Excitation Contribution (+/-): 0.0023 % / 1.2391 %
||T1||/||T2|| : 8.9192
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 | 10 | | 0.902942 |
| 1 1 | 2 2 | 11 | | -0.304041 |
| 1 1 | 3 2 | 12 | | 0.226480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059192 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056037 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5660 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4331 %
||T1||/||T2|| : 8.2905
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 | 10 | | 0.252131 |
| 1 1 | 2 2 | 11 | | 0.919239 |
| 1 1 | 3 2 | 12 | | 0.222427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077607 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024713 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044852 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7979 %
Double Excitation Contribution (+/-): 0.0021 % / 2.2001 %
||T1||/||T2|| : 6.6641
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 | 10 | | -0.288821 |
| 1 1 | 3 2 | 12 | | 0.932524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038631 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058517 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.079943 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.066903 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1732464294 4.7142751542
2 0.2791702364 7.5966085630
3 0.4438677159 12.0782549569
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838283793365051
@@ 2 2 -7.732359986381871
@@ 2 3 -7.567662506853412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6173 %
Double Excitation Contribution : 9.3827 %
||T1||/||T2|| : 3.1077
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 | 5 | | 0.878553 |
| 2 1 | 2 2 | 6 | | -0.361890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190386
Printed all double excitations greater than 0.061262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2991 %
Double Excitation Contribution : 8.7009 %
||T1||/||T2|| : 3.2393
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 | 5 | | 0.371716 |
| 2 1 | 2 2 | 6 | | 0.878972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6848 %
Double Excitation Contribution : 8.3152 %
||T1||/||T2|| : 3.3206
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 | 7 | | 0.954343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1579062201 4.2968468247
2 0.2693688146 7.3298983070
3 0.4006349895 10.9018326263
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853624002678387
@@ 2 2 -7.742161408239477
@@ 2 3 -7.610895233328898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2983 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7001 %
||T1||/||T2|| : 7.6002
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 | 5 | | 0.856550 |
| 2 1 | 2 2 | 6 | | -0.465024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9904 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0081 %
||T1||/||T2|| : 6.9829
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 | 5 | | 0.483707 |
| 2 1 | 2 2 | 6 | | 0.845979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1804 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8182 %
||T1||/||T2|| : 7.3456
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 | 6 | | -0.220853 |
| 2 1 | 3 2 | 7 | | -0.962648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026978
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1732464294 4.7142751542
2 0.2791702364 7.5966085630
3 0.4438677159 12.0782549569
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838283793365051
@@ 3 2 -7.732359986381873
@@ 3 3 -7.567662506853411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6173 %
Double Excitation Contribution : 9.3827 %
||T1||/||T2|| : 3.1077
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 | 5 | | 0.878553 |
| 3 1 | 2 2 | 6 | | -0.361890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190386
Printed all double excitations greater than 0.061262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2991 %
Double Excitation Contribution : 8.7009 %
||T1||/||T2|| : 3.2393
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 | 5 | | 0.371716 |
| 3 1 | 2 2 | 6 | | 0.878972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6848 %
Double Excitation Contribution : 8.3152 %
||T1||/||T2|| : 3.3206
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 | 7 | | 0.954343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1579062201 4.2968468247
2 0.2693688146 7.3298983070
3 0.4006349895 10.9018326263
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853624002678385
@@ 3 2 -7.742161408239477
@@ 3 3 -7.610895233328897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2983 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7001 %
||T1||/||T2|| : 7.6002
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 | 5 | | 0.856550 |
| 3 1 | 2 2 | 6 | | -0.465024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9904 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0081 %
||T1||/||T2|| : 6.9829
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 | 5 | | 0.483707 |
| 3 1 | 2 2 | 6 | | 0.845979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1804 %
Double Excitation Contribution (+/-): 0.0014 % / 1.8182 %
||T1||/||T2|| : 7.3456
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 | 6 | | -0.220853 |
| 3 1 | 3 2 | 7 | | -0.962648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198172
Printed all double excitations greater than 0.026978
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.4285179622 11.6605669115
2 0.5961291656 16.2214997646
3 0.6925034558 18.8439776038
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.583012260549998
@@ 4 2 -7.415401057169843
@@ 4 3 -7.319026766944591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4104 %
Double Excitation Contribution : 10.5896 %
||T1||/||T2|| : 2.9057
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 | 2 | | 0.945570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069775 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116277 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.156984 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134410 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.189114
Printed all double excitations greater than 0.065083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9233 %
Double Excitation Contribution : 99.0767 %
||T1||/||T2|| : 0.0965
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 | 2 | | -0.096088 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.564805 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438063 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.255823 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438063 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228269 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.255823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.019218
Printed all double excitations greater than 0.199075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | 0.630477 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.305559 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630477 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.305559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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 0.4292615929 11.6808021299
2 0.5799312934 15.7807332410
3 0.6974590161 18.9788252567
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.582268629932495
@@ 4 2 -7.431598929361513
@@ 4 3 -7.314071206736132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9030 %
Double Excitation Contribution (+/-): 0.0012 % / 2.0958 %
||T1||/||T2|| : 6.8329
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 | 2 | | 0.989459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061711 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082676 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069669 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0038 % / 99.9962 %
||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 | 5 5 | (-) 37 | -0.555717 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.442815 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.272398 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.442820 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267331 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.272391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
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 : 18.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1806 %
Double Excitation Contribution (+/-): 0.0016 % / 99.8178 %
||T1||/||T2|| : 0.0425
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 | 2 | | -0.042498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628809 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.302345 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628818 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.302339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.008500
Printed all double excitations greater than 0.199819
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0115302227941019
Iter. 1: Coupled cluster CC3 energy : -8.0115438064596294
Iter. 2: Coupled cluster CC3 energy : -8.0115461835144295
Iter. 3: Coupled cluster CC3 energy : -8.0115470646794034
Iter. 4: Coupled cluster CC3 energy : -8.0115473767423531
Iter. 5: Coupled cluster CC3 energy : -8.0115474358762686
Iter. 6: Coupled cluster CC3 energy : -8.0115474220775447
Iter. 7: Coupled cluster CC3 energy : -8.0115474237622237
CC3 energy converged to within 0.10D-07 is -8.011547423762
Final 2-norm of the CC vector function: 2.73791252D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0115302228
Total CC3 energy: -8.0115474238
+--------------------------------------------+
! 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: 264
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= 0.280080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1357140026 3.6929658686
2 0.2432440583 6.6190075272
3 0.2800513884 7.6205859293
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875833421120441
@@ 1 2 -7.768303365463634
@@ 1 3 -7.731496035325672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1139 %
Double Excitation Contribution : 8.8861 %
||T1||/||T2|| : 3.2021
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 | 10 | | 0.907525 |
| 1 1 | 3 2 | 12 | | 0.256422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | 11 | | 0.942931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7211 %
Double Excitation Contribution : 8.2789 %
||T1||/||T2|| : 3.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.279001 |
| 1 1 | 3 2 | 12 | | 0.904008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057546
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= 0.280051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135714 3.692966
2 0.243244 6.619008
3 0.280051 7.620586
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 -7.731496035034072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1139 %
Double Excitation Contribution : 8.8861 %
||T1||/||T2|| : 3.2021
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 | 10 | | 0.907525 |
| 1 1 | 3 2 | 12 | | 0.256422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | 11 | | 0.942931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7211 %
Double Excitation Contribution : 8.2789 %
||T1||/||T2|| : 3.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.279001 |
| 1 1 | 3 2 | 12 | | 0.904008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.191542
Printed all double excitations greater than 0.057546
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= 0.243244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135715 3.692981
2 0.243244 6.619004
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 -7.768303482829426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1139 %
Double Excitation Contribution : 8.8861 %
||T1||/||T2|| : 3.2021
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 | 10 | | 0.907526 |
| 1 1 | 3 2 | 12 | | 0.256422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | 11 | | 0.942931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135716 3.693026
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.875831228744953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1139 %
Double Excitation Contribution : 8.8861 %
||T1||/||T2|| : 3.2021
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 | 10 | | 0.907526 |
| 1 1 | 3 2 | 12 | | 0.256422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190907
Printed all double excitations greater than 0.059619
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.279701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1225537366 3.3348568137
2 0.2171552561 5.9090951075
3 0.2796738419 7.6103123656
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888993687134319
@@ 1 2 -7.794392167640369
@@ 1 3 -7.731873581854853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0024 % / 1.2443 %
||T1||/||T2|| : 8.9001
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 | 10 | | 0.902925 |
| 1 1 | 2 2 | 11 | | -0.303869 |
| 1 1 | 3 2 | 12 | | 0.226690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5615 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4375 %
||T1||/||T2|| : 8.2774
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 | 10 | | 0.251970 |
| 1 1 | 2 2 | 11 | | 0.919235 |
| 1 1 | 3 2 | 12 | | 0.222486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7872 %
Double Excitation Contribution (+/-): 0.0021 % / 2.2106 %
||T1||/||T2|| : 6.6477
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 | 10 | | -0.288917 |
| 1 1 | 3 2 | 12 | | 0.932412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029751
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= 0.279674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122554 3.334857
2 0.217155 5.909095
3 0.279674 7.610312
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 -7.731873582120702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0024 % / 1.2443 %
||T1||/||T2|| : 8.9001
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 | 10 | | 0.902925 |
| 1 1 | 2 2 | 11 | | -0.303869 |
| 1 1 | 3 2 | 12 | | 0.226690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5615 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4375 %
||T1||/||T2|| : 8.2774
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 | 10 | | 0.251970 |
| 1 1 | 2 2 | 11 | | 0.919235 |
| 1 1 | 3 2 | 12 | | 0.222486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7872 %
Double Excitation Contribution (+/-): 0.0021 % / 2.2106 %
||T1||/||T2|| : 6.6477
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 | 10 | | -0.288917 |
| 1 1 | 3 2 | 12 | | 0.932412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029751
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= 0.217155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122550 3.334750
2 0.217149 5.908918
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.794398658924424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.0024 % / 1.2448 %
||T1||/||T2|| : 8.8984
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 | 10 | | 0.902933 |
| 1 1 | 2 2 | 11 | | -0.303839 |
| 1 1 | 3 2 | 12 | | 0.226700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5606 %
Double Excitation Contribution (+/-): 0.0010 % / 1.4384 %
||T1||/||T2|| : 8.2748
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 | 10 | | 0.251911 |
| 1 1 | 2 2 | 11 | | 0.919245 |
| 1 1 | 3 2 | 12 | | 0.222474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077818 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024773 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044918 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025284 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023995
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122549 3.334718
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.888998787020570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.0024 % / 1.2448 %
||T1||/||T2|| : 8.8984
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 | 10 | | 0.902933 |
| 1 1 | 2 2 | 11 | | -0.303839 |
| 1 1 | 3 2 | 12 | | 0.226700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022335
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.443868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732068517 4.7131981900
2 0.2791190890 7.5952167703
3 0.4438552351 12.0779153357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838340572039425
@@ 2 2 -7.732428334793500
@@ 2 3 -7.567692188670849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878223 |
| 2 1 | 2 2 | 6 | | -0.362188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372061 |
| 2 1 | 2 2 | 6 | | 0.878655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6525 %
Double Excitation Contribution : 8.3475 %
||T1||/||T2|| : 3.3136
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 | 7 | | 0.954185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.443855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173207 4.713198
2 0.279119 7.595217
3 0.443855 12.077915
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 -7.567692188588147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878223 |
| 2 1 | 2 2 | 6 | | -0.362188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372061 |
| 2 1 | 2 2 | 6 | | 0.878655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6525 %
Double Excitation Contribution : 8.3475 %
||T1||/||T2|| : 3.3136
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 | 7 | | 0.954185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.279119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173209 4.713255
2 0.279121 7.595278
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.732426097349277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878228 |
| 2 1 | 2 2 | 6 | | -0.362176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372049 |
| 2 1 | 2 2 | 6 | | 0.878661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173210 4.713289
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.838337248704312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878228 |
| 2 1 | 2 2 | 6 | | -0.362176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.400635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578901422 4.2964093220
2 0.2693453990 7.3292611383
3 0.4006195342 10.9014120675
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853657281574415
@@ 2 2 -7.742202024726835
@@ 2 3 -7.610927889548144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5837
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 | 5 | | 0.856380 |
| 2 1 | 2 2 | 6 | | -0.465253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483895 |
| 2 1 | 2 2 | 6 | | 0.845844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1711 %
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
||T1||/||T2|| : 7.3266
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 | 6 | | -0.220679 |
| 2 1 | 3 2 | 7 | | -0.962646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027047
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= 0.400620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157890 4.296409
2 0.269345 7.329261
3 0.400620 10.901412
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 -7.610927889685072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5837
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 | 5 | | 0.856380 |
| 2 1 | 2 2 | 6 | | -0.465253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483895 |
| 2 1 | 2 2 | 6 | | 0.845844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1711 %
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
||T1||/||T2|| : 7.3266
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 | 6 | | -0.220679 |
| 2 1 | 3 2 | 7 | | -0.962646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027047
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= 0.269345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157889 4.296385
2 0.269345 7.329239
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.742202840666451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5836
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 | 5 | | 0.856385 |
| 2 1 | 2 2 | 6 | | -0.465246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483888 |
| 2 1 | 2 2 | 6 | | 0.845848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157889 4.296365
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.853658896305277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5836
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 | 5 | | 0.856385 |
| 2 1 | 2 2 | 6 | | -0.465246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.443868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732068517 4.7131981900
2 0.2791190890 7.5952167703
3 0.4438552351 12.0779153357
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838340572039424
@@ 3 2 -7.732428334793499
@@ 3 3 -7.567692188670850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878223 |
| 3 1 | 2 2 | 6 | | -0.362188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372061 |
| 3 1 | 2 2 | 6 | | 0.878655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6525 %
Double Excitation Contribution : 8.3475 %
||T1||/||T2|| : 3.3136
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 | 7 | | 0.954185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.443855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173207 4.713198
2 0.279119 7.595217
3 0.443855 12.077915
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 -7.567692188588148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878223 |
| 3 1 | 2 2 | 6 | | -0.362188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372061 |
| 3 1 | 2 2 | 6 | | 0.878655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6525 %
Double Excitation Contribution : 8.3475 %
||T1||/||T2|| : 3.3136
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 | 7 | | 0.954185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.279119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173209 4.713255
2 0.279121 7.595278
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.732426097349278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878228 |
| 3 1 | 2 2 | 6 | | -0.362176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2693 %
Double Excitation Contribution : 8.7307 %
||T1||/||T2|| : 3.2332
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 | 5 | | 0.372049 |
| 3 1 | 2 2 | 6 | | 0.878661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059096
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173210 4.713289
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.838337248704312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5813 %
Double Excitation Contribution : 9.4187 %
||T1||/||T2|| : 3.1012
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 | 5 | | 0.878228 |
| 3 1 | 2 2 | 6 | | -0.362176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.400635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1578901422 4.2964093220
2 0.2693453990 7.3292611383
3 0.4006195342 10.9014120675
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853657281574415
@@ 3 2 -7.742202024726835
@@ 3 3 -7.610927889548144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5837
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 | 5 | | 0.856380 |
| 3 1 | 2 2 | 6 | | -0.465253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483895 |
| 3 1 | 2 2 | 6 | | 0.845844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1711 %
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
||T1||/||T2|| : 7.3266
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 | 6 | | -0.220679 |
| 3 1 | 3 2 | 7 | | -0.962646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027047
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= 0.400620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157890 4.296409
2 0.269345 7.329261
3 0.400620 10.901412
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 -7.610927889685073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5837
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 | 5 | | 0.856380 |
| 3 1 | 2 2 | 6 | | -0.465253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483895 |
| 3 1 | 2 2 | 6 | | 0.845844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1711 %
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
||T1||/||T2|| : 7.3266
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 | 6 | | -0.220679 |
| 3 1 | 3 2 | 7 | | -0.962646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027047
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= 0.269345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157889 4.296385
2 0.269345 7.329239
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.742202840666451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5836
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 | 5 | | 0.856385 |
| 3 1 | 2 2 | 6 | | -0.465246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9825 %
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
||T1||/||T2|| : 6.9689
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 | 5 | | 0.483888 |
| 3 1 | 2 2 | 6 | | 0.845848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028408
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157889 4.296365
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.853658896305277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2909 %
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
||T1||/||T2|| : 7.5836
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 | 5 | | 0.856385 |
| 3 1 | 2 2 | 6 | | -0.465246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.692503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4284790392 11.6595077610
2 0.5948592106 16.1869425318
3 0.6912442939 18.8097140640
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.583068384583795
@@ 4 2 -7.416688213115108
@@ 4 3 -7.320303129870698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3656 %
Double Excitation Contribution : 10.6344 %
||T1||/||T2|| : 2.8989
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 | 2 | | 0.945333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189067
Printed all double excitations greater than 0.065221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9321 %
Double Excitation Contribution : 99.0679 %
||T1||/||T2|| : 0.0970
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 | 2 | | -0.096542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.019309
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | 0.630983 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.691244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428479 11.659508
2 0.594860 16.186956
3 0.691245 18.809727
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.320302658720212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3656 %
Double Excitation Contribution : 10.6344 %
||T1||/||T2|| : 2.8989
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 | 2 | | 0.945333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189067
Printed all double excitations greater than 0.065221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9321 %
Double Excitation Contribution : 99.0679 %
||T1||/||T2|| : 0.0970
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 | 2 | | -0.096542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.019309
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | 0.630983 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
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= 0.594860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428480 11.659546
2 0.594895 16.187924
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.416652139197820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3659 %
Double Excitation Contribution : 10.6341 %
||T1||/||T2|| : 2.8989
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 | 2 | | 0.945335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069982 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116562 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157228 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134563 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189067
Printed all double excitations greater than 0.065220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9317 %
Double Excitation Contribution : 99.0683 %
||T1||/||T2|| : 0.0970
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 | 2 | | -0.096525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565639 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438252 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254914 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438252 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228028 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.019305
Printed all double excitations greater than 0.199066
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428483 11.659607
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.583064731295618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3665 %
Double Excitation Contribution : 10.6335 %
||T1||/||T2|| : 2.8990
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 | 2 | | 0.945338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069973 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116556 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134557 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.189068
Printed all double excitations greater than 0.065218
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.697459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4292561509 11.6806540462
2 0.5786335780 15.7454206073
3 0.6962065014 18.9447425997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.582291272879384
@@ 4 2 -7.432913845779916
@@ 4 3 -7.315340922339774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
||T1||/||T2|| : 6.8182
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 | 2 | | 0.989415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
||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 | 5 5 | (-) 37 | -0.556523 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
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 : 18.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1804 %
Double Excitation Contribution (+/-): 0.0016 % / 99.8180 %
||T1||/||T2|| : 0.0425
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 | 2 | | -0.042475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.008495
Printed all double excitations greater than 0.199820
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= 0.696207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429256 11.680654
2 0.578634 15.745434
3 0.696207 18.944755
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.315340456436937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
||T1||/||T2|| : 6.8182
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 | 2 | | 0.989415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
||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 | 5 5 | (-) 37 | -0.556523 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
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 : 18.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1804 %
Double Excitation Contribution (+/-): 0.0016 % / 99.8180 %
||T1||/||T2|| : 0.0425
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 | 2 | | -0.042475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.008495
Printed all double excitations greater than 0.199820
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= 0.578634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429255 11.680620
2 0.578678 15.746637
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.432869158472037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
||T1||/||T2|| : 6.8182
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 | 2 | | 0.989415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
||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 | 5 5 | (-) 37 | -0.556510 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443111 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271518 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443111 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267470 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
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= 0.429255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429253 11.680580
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.582293990419423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
||T1||/||T2|| : 6.8182
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 | 2 | | 0.989415 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9783867459
Total MP2 energy: -8.0030320840
Total CC2 energy: -8.0031478309
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1448919 | 3.94271 | 31800.103 | 96.20 |
| ^1A1 | 2 | 0.2523955 | 6.86803 | 55394.417 | 97.26 |
| ^1A1 | 3 | 0.2868095 | 7.80448 | 62947.417 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1255140 | 3.41541 | 27547.145 | 99.50 |
| ^3A1 | 2 | 0.2201919 | 5.99173 | 48326.540 | 99.40 |
| ^3A1 | 3 | 0.2871156 | 7.81281 | 63014.601 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 |
| ^1B1 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 |
| ^1B1 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 |
| ^3B1 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 |
| ^3B1 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 |
| ^1B2 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 |
| ^1B2 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 |
| ^3B2 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 |
| ^3B2 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4404997 | 11.98661 | 96678.508 | 95.33 |
| ^1A2 | 2 | 0.7075195 | 19.25259 | 155282.584 | 0.23 |
| ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.170 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4389911 | 11.94555 | 96347.403 | 99.38 |
| ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 |
| ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8582558997
2 ^1A1 -7.7507522950
3 ^1A1 -7.7163382939
1 ^3A1 -7.8776338031
2 ^3A1 -7.7829559114
3 ^3A1 -7.7160321823
1 ^1B1 -7.8208051201
2 ^1B1 -7.7155727713
3 ^1B1 -7.5495562915
1 ^3B1 -7.8398197054
2 ^3B1 -7.7273738494
3 ^3B1 -7.5962204514
1 ^1B2 -7.8208051201
2 ^1B2 -7.7155727713
3 ^1B2 -7.5495562915
1 ^3B2 -7.8398197054
2 ^3B2 -7.7273738494
3 ^3B2 -7.5962204514
1 ^1A2 -7.5626481306
2 ^1A2 -7.2956283128
3 ^1A2 -7.1585482948
1 ^3A2 -7.5641567599
2 ^3A2 -7.2963074763
3 ^3A2 -7.1585482566
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0031478309
Total CCSD energy: -8.0115302228
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1357869 | 3.69495 | 29801.774 | 91.16 |
| ^1A1 | 2 | 0.2432482 | 6.61912 | 53386.803 | 92.99 |
| ^1A1 | 3 | 0.2800798 | 7.62136 | 61470.416 | 91.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1225288 | 3.33418 | 26891.972 | 98.76 |
| ^3A1 | 2 | 0.2171318 | 5.90846 | 47654.913 | 98.57 |
| ^3A1 | 3 | 0.2797005 | 7.61104 | 61387.170 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 |
| ^1B1 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 |
| ^1B1 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 |
| ^3B1 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 |
| ^3B1 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 |
| ^1B2 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 |
| ^1B2 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 |
| ^3B2 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 |
| ^3B2 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4285180 | 11.66057 | 94048.821 | 89.41 |
| ^1A2 | 2 | 0.5961292 | 16.22150 | 130835.228 | 0.92 |
| ^1A2 | 3 | 0.6925035 | 18.84398 | 151986.939 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4292616 | 11.68080 | 94212.029 | 97.90 |
| ^3A2 | 2 | 0.5799313 | 15.78073 | 127280.206 | 0.00 |
| ^3A2 | 3 | 0.6974590 | 18.97883 | 153074.559 | 0.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8757433469
2 ^1A1 -7.7682820460
3 ^1A1 -7.7314503987
1 ^3A1 -7.8890013815
2 ^3A1 -7.7943984592
3 ^3A1 -7.7318296919
1 ^1B1 -7.8382837934
2 ^1B1 -7.7323599864
3 ^1B1 -7.5676625069
1 ^3B1 -7.8536240027
2 ^3B1 -7.7421614082
3 ^3B1 -7.6108952333
1 ^1B2 -7.8382837934
2 ^1B2 -7.7323599864
3 ^1B2 -7.5676625069
1 ^3B2 -7.8536240027
2 ^3B2 -7.7421614082
3 ^3B2 -7.6108952333
1 ^1A2 -7.5830122605
2 ^1A2 -7.4154010572
3 ^1A2 -7.3190267669
1 ^3A2 -7.5822686299
2 ^3A2 -7.4315989294
3 ^3A2 -7.3140712067
Total SCF energy: -7.9783867459
Total RSTAR energy: -8.0115302228
Total CC3 energy: -8.0115474238
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1357162 | 3.69303 | 29786.262 | 91.11 |
| ^1A1 | 2 | 0.2432439 | 6.61900 | 53385.874 | 92.97 |
| ^1A1 | 3 | 0.2800514 | 7.62059 | 61464.175 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1225486 | 3.33472 | 26896.317 | 98.75 |
| ^3A1 | 2 | 0.2171488 | 5.90892 | 47658.645 | 98.56 |
| ^3A1 | 3 | 0.2796738 | 7.61031 | 61381.313 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 |
| ^1B1 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 |
| ^1B1 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 |
| ^3B1 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 |
| ^3B1 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 |
| ^1B2 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 |
| ^1B2 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 |
| ^3B2 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 |
| ^3B2 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4284827 | 11.65961 | 94041.080 | 89.37 |
| ^1A2 | 2 | 0.5948953 | 16.18792 | 130564.422 | 0.93 |
| ^1A2 | 3 | 0.6912448 | 18.80973 | 151710.689 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4292534 | 11.68058 | 94210.238 | 97.89 |
| ^3A2 | 2 | 0.5786783 | 15.74664 | 127005.198 | 0.00 |
| ^3A2 | 3 | 0.6962070 | 18.94476 | 152799.766 | 0.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8758312287
2 ^1A1 -7.7683034828
3 ^1A1 -7.7314960350
1 ^3A1 -7.8889987870
2 ^3A1 -7.7943986589
3 ^3A1 -7.7318735821
1 ^1B1 -7.8383372487
2 ^1B1 -7.7324260973
3 ^1B1 -7.5676921886
1 ^3B1 -7.8536588963
2 ^3B1 -7.7422028407
3 ^3B1 -7.6109278897
1 ^1B2 -7.8383372487
2 ^1B2 -7.7324260973
3 ^1B2 -7.5676921886
1 ^3B2 -7.8536588963
2 ^3B2 -7.7422028407
3 ^3B2 -7.6109278897
1 ^1A2 -7.5830647313
2 ^1A2 -7.4166521392
3 ^1A2 -7.3203026587
1 ^3A2 -7.5822939904
2 ^3A2 -7.4328691585
3 ^3A2 -7.3153404564
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 174.113 25.866
Date and time (Linux) : Wed Oct 9 17:20:52 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 54 seconds
Total wall time used in DALTON: 25.90 seconds
Date and time (Linux) : Wed Oct 9 17:20:52 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink