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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 17:20:51 2019
Host name : nazare064.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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.42705354 Isotope 1
1 : 0.00000000 0.00000000 2.97294646 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-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 -0.4270535393
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.852682 0.000000 1.000000 0.000000
IC 2.852682 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 177159.24 MHz ( 5.909396 cm-1)
@ Nuclear repulsion energy : 0.882352941176 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 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 1.69178584 4.30009042 14.34355770
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
-2.480520 -0.575847 -0.172381 -0.075252
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:20:51 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 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 -7.92649240252 6.17D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.968644
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97599486836 1.59D-01 -4.95D-02 2 0 0 0
Virial theorem: -V/T = 2.001107
@ MULPOP Li 0.38; H -0.38;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98026070347 2.82D-02 -4.27D-03 2 0 0 0
Virial theorem: -V/T = 2.008039
@ MULPOP Li 0.24; H -0.24;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98053005144 4.84D-03 -2.69D-04 2 0 0 0
Virial theorem: -V/T = 2.008744
@ MULPOP Li 0.20; H -0.20;
-----------------------------------------------------------------------------
@ 5 -7.98054350579 1.43D-03 -1.35D-05 2 0 0 0
Virial theorem: -V/T = 2.008666
@ MULPOP Li 0.19; H -0.19;
-----------------------------------------------------------------------------
@ 6 -7.98054505696 2.17D-04 -1.55D-06 2 0 0 0
Virial theorem: -V/T = 2.008643
@ MULPOP Li 0.19; H -0.19;
-----------------------------------------------------------------------------
@ 7 -7.98054508257 1.44D-05 -2.56D-08 2 0 0 0
Virial theorem: -V/T = 2.008636
@ MULPOP Li 0.19; H -0.19;
-----------------------------------------------------------------------------
@ 8 -7.98054508264 1.71D-06 -7.07D-11 2 0 0 0
Virial theorem: -V/T = 2.008636
@ MULPOP Li 0.19; H -0.19;
-----------------------------------------------------------------------------
@ 9 -7.98054508264 3.08D-07 -1.31D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.980545082642 3.08D-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 -2.46647388 -0.28895772 -0.00233736 0.10178405 0.14797405
0.26291072 0.36149608 0.52078834 0.72923345 0.90713530
1.97662248
2 B1 0.04081024 0.17374930 0.36135510 1.75601430
3 B2 0.04081024 0.17374930 0.36135510 1.75601430
4 A2 0.36149608
E(LUMO) : -0.00233736 au (symmetry 1)
- E(HOMO) : -0.28895772 au (symmetry 1)
------------------------------------------
gap : 0.28662036 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.980545082642
@ Nuclear repulsion: 0.882352941176
@ Electronic energy: -8.862898023818
@ Final gradient norm: 0.000000308034
Date and time (Linux) : Wed Oct 9 17:20:51 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0003 -0.0235 0.1273 -0.0100 -0.4483 -0.2748 0.0000
2 Li :s 0.0017 0.2697 0.0477 0.0835 -1.4207 -0.8659 0.0000
3 Li :s -0.0043 0.1325 -0.7891 0.5871 1.7188 0.4369 -0.0000
4 Li :pz -0.0108 0.2344 0.2193 -0.3774 0.6636 -0.9355 0.0000
5 Li :pz 0.0023 0.0274 0.4839 1.1501 -0.2057 0.2917 0.0000
6 Li :dxx -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 -0.5000
7 Li :dyy -0.0004 -0.0168 0.0027 -0.0012 -0.0501 -0.1825 0.5000
8 Li :dzz -0.0036 0.0237 -0.0208 0.0425 -0.0823 0.2455 0.0000
9 H :s 0.0038 0.6458 0.1220 -0.1686 0.0163 0.1736 -0.0000
10 H :s 0.0068 -0.0180 0.0163 -0.5321 -0.2871 0.5292 -0.0000
11 H :pz -0.0016 -0.0102 0.0007 0.0066 0.0010 0.0179 -0.0000
Orbital 8 9 10 11
1 Li :s 0.4973 -0.7759 -0.1198 0.4499
2 Li :s 1.2843 -3.5484 -0.1390 1.3640
3 Li :s 0.2377 -0.3870 -0.3053 0.0317
4 Li :pz 1.7208 0.2670 0.0475 1.0300
5 Li :pz 0.1068 0.0161 -0.2733 -0.0638
6 Li :dxx -0.4021 1.0246 -0.0544 -0.2983
7 Li :dyy -0.4021 1.0246 -0.0544 -0.2983
8 Li :dzz 0.8634 1.1885 0.1926 0.2054
9 H :s 0.1158 -0.0579 -2.4266 0.1498
10 H :s -2.8295 -0.3701 2.6170 -1.4924
11 H :pz 0.0166 0.0428 0.0331 1.1450
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0981 -1.2675 0.1624 -0.1508
2 Li :px 0.9337 0.8781 -0.0588 0.0305
3 Li :dxz -0.0550 0.1258 0.9895 -0.2655
4 H :px 0.0064 -0.0098 0.0056 1.0408
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0981 -1.2675 0.1624 -0.1508
2 Li :py 0.9337 0.8781 -0.0588 0.0305
3 Li :dyz -0.0550 0.1258 0.9895 -0.2655
4 H :py 0.0064 -0.0098 0.0056 1.0408
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:20:51 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -8.0042349585052524
Iter. 1: Coupled cluster CC2 energy : -8.0042321413823387
Iter. 2: Coupled cluster CC2 energy : -8.0044146323305227
Iter. 3: Coupled cluster CC2 energy : -8.0044386243236012
Iter. 4: Coupled cluster CC2 energy : -8.0044336457416758
Iter. 5: Coupled cluster CC2 energy : -8.0044341396667775
Iter. 6: Coupled cluster CC2 energy : -8.0044342123221792
Iter. 7: Coupled cluster CC2 energy : -8.0044342075097692
CC2 energy converged to within 0.10D-07 is -8.004434207510
Final 2-norm of the CC vector function: 1.91220648D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total MP2 energy: -8.0042349585
Total CC2 energy: -8.0044342075
+--------------------------------------------+
! 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 0.1269238768 3.4537743758
2 0.2421686299 6.5897436317
3 0.2729192252 7.4265098964
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877510330755679
@@ 1 2 -7.762265577612199
@@ 1 3 -7.731514982265911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
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 | | 0.944746 |
| 1 1 | 3 2 | 12 | | 0.208444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.111776 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.135230 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078418 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.062881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2039 %
Double Excitation Contribution : 2.7961 %
||T1||/||T2|| : 5.8961
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 | | 0.963768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.055975 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.119157 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.047924 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.047807 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.052661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1883 %
Double Excitation Contribution : 4.8117 %
||T1||/||T2|| : 4.4478
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 | | -0.227835 |
| 1 1 | 3 2 | 12 | | 0.934854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.124916 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.127892 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082516 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.067547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043871
--------------------------
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 0.1046731999 2.8483026576
2 0.2048301355 5.5737115156
3 0.2725714481 7.4170463979
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899761007659237
@@ 1 2 -7.799604071981147
@@ 1 3 -7.731862759447594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.0010 % / 0.5169 %
||T1||/||T2|| : 13.8596
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 | | 0.896682 |
| 1 1 | 2 2 | 11 | | -0.348157 |
| 1 1 | 4 2 | 13 | | 0.208857 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.043387 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037499 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3436 %
Double Excitation Contribution (+/-): 0.0006 % / 0.6559 %
||T1||/||T2|| : 12.3021
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 | | 0.333916 |
| 1 1 | 2 2 | 11 | | 0.864181 |
| 1 1 | 3 2 | 12 | | 0.293312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062351 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.023246 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.017876 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9632 %
Double Excitation Contribution (+/-): 0.0008 % / 1.0360 %
||T1||/||T2|| : 9.7699
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 | | -0.258506 |
| 1 1 | 3 2 | 12 | | 0.908515 |
| 1 1 | 4 2 | 13 | | 0.264225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040481 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041113 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.058488 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041590 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.032754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020365
*******************************************************************************
--------------------------
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 0.1641570946 4.4669417713
2 0.2692857847 7.3276389496
3 0.4364339214 11.8759711180
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.840277112933072
@@ 2 2 -7.735148422815560
@@ 2 3 -7.568000286090261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution : 5.1950 %
||T1||/||T2|| : 4.2719
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 | | 0.915930 |
| 2 1 | 2 2 | 6 | | -0.325139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5211
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 | | 0.330741 |
| 2 1 | 2 2 | 6 | | 0.916642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
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 | | 0.977389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039506
*******************************************************************************
--------------------------
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 0.1504635379 4.0943211392
2 0.2629985230 7.1565538561
3 0.3938482223 10.7171552980
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853970669618130
@@ 2 2 -7.741435684506869
@@ 2 3 -7.610585985187845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6861 %
||T1||/||T2|| : 12.0223
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 | | 0.894138 |
| 2 1 | 2 2 | 6 | | -0.403058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0712 %
Double Excitation Contribution (+/-): 0.0010 % / 0.9278 %
||T1||/||T2|| : 10.3278
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 | | 0.422987 |
| 2 1 | 2 2 | 6 | | 0.885130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.0006 % / 0.7114 %
||T1||/||T2|| : 11.8084
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 | | -0.217791 |
| 2 1 | 3 2 | 7 | | -0.967859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016877
*******************************************************************************
--------------------------
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 0.1641570946 4.4669417713
2 0.2692857847 7.3276389496
3 0.4364339214 11.8759711180
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.840277112933072
@@ 3 2 -7.735148422815562
@@ 3 3 -7.568000286090262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution : 5.1950 %
||T1||/||T2|| : 4.2719
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 | | 0.915930 |
| 3 1 | 2 2 | 6 | | -0.325139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.112814 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.132122 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.089195 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067100 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.051536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5211
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 | | 0.330741 |
| 3 1 | 2 2 | 6 | | 0.916642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.063430 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.101138 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.109986 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.101971 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.066403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
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 | | 0.977389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.063164 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.050612 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.073647 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.090935 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.092272 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.075976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039506
*******************************************************************************
--------------------------
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 0.1504635379 4.0943211392
2 0.2629985230 7.1565538561
3 0.3938482223 10.7171552980
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853970669618130
@@ 3 2 -7.741435684506869
@@ 3 3 -7.610585985187846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.0010 % / 0.6861 %
||T1||/||T2|| : 12.0223
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 | | 0.894138 |
| 3 1 | 2 2 | 6 | | -0.403058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036767 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.050670 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032113 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.031365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0712 %
Double Excitation Contribution (+/-): 0.0010 % / 0.9278 %
||T1||/||T2|| : 10.3278
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 | | 0.422987 |
| 3 1 | 2 2 | 6 | | 0.885130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027282 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037121 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.019504 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.039790 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.049660 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.034228 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.029992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.0006 % / 0.7114 %
||T1||/||T2|| : 11.8084
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 | | -0.217791 |
| 3 1 | 3 2 | 7 | | -0.967859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021987 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018913 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.039895 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.043541 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031941 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016877
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4238012976 11.5322199372
2 0.6604018748 17.9704491469
3 0.7924749771 21.5643410775
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580632909925747
@@ 4 2 -7.344032332756568
@@ 4 3 -7.211959230451665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5324 %
Double Excitation Contribution : 5.4676 %
||T1||/||T2|| : 4.1581
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 | | 0.972277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.062376 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.050333 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.104737 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.115009 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.108866 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.067915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3266 %
Double Excitation Contribution : 99.6734 %
||T1||/||T2|| : 0.0572
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 | | 0.057151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.011430
Printed all double excitations greater than 0.199673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5643 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 | -0.707104 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707109 |
+=============================================================================+
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.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4241991621 11.5430463813
2 0.6595359123 17.9468851109
3 0.7924759070 21.5643663824
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580235045414323
@@ 4 2 -7.344898295172495
@@ 4 3 -7.211958300513806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2379 %
Double Excitation Contribution (+/-): 0.0005 % / 0.7615 %
||T1||/||T2|| : 11.4116
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 | | 0.996182 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.042602 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.051811 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.042024 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9469 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 : 21.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0009 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9991 %
||T1||/||T2|| : 0.0030
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 | | 0.003035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000607
Printed all double excitations greater than 0.199999
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 : -8.0044342075097692
Iter. 1: Coupled cluster CCSD energy : -8.0100850456048818
Iter. 2: Coupled cluster CCSD energy : -8.0125400537833471
Iter. 3: Coupled cluster CCSD energy : -8.0127612438465423
Iter. 4: Coupled cluster CCSD energy : -8.0128832463436002
Iter. 5: Coupled cluster CCSD energy : -8.0128710992515728
Iter. 6: Coupled cluster CCSD energy : -8.0128732794241611
Iter. 7: Coupled cluster CCSD energy : -8.0128771993227836
Iter. 8: Coupled cluster CCSD energy : -8.0128779510231745
Iter. 9: Coupled cluster CCSD energy : -8.0128778534241007
Iter. 10: Coupled cluster CCSD energy : -8.0128778197949551
Iter. 11: Coupled cluster CCSD energy : -8.0128778227838513
CCSD energy converged to within 0.10D-07 is -8.012877822784
Final 2-norm of the CC vector function: 5.92328291D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0044342075
Total CCSD energy: -8.0128778228
+--------------------------------------------+
! 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 0.1169826585 3.1832600670
2 0.2324493774 6.3252693172
3 0.2652994395 7.2191649803
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895895164260280
@@ 1 2 -7.780428445407085
@@ 1 3 -7.747578383234521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4439 %
Double Excitation Contribution : 10.5561 %
||T1||/||T2|| : 2.9109
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 | | 0.910454 |
| 1 1 | 3 2 | 12 | | 0.207517 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138297 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.199925 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151362 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189150
Printed all double excitations greater than 0.064980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1858 %
Double Excitation Contribution : 7.8142 %
||T1||/||T2|| : 3.4347
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 | | 0.931559 |
| 1 1 | 3 2 | 12 | | 0.195636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103557 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.179825 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061727 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108316 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192027
Printed all double excitations greater than 0.055908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1493 %
Double Excitation Contribution : 9.8507 %
||T1||/||T2|| : 3.0251
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 | | -0.236765 |
| 1 1 | 3 2 | 12 | | 0.902713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145581 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.175810 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146529 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.189894
Printed all double excitations greater than 0.062772
--------------------------
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 0.1017674882 2.7692342212
2 0.2021834682 5.5016920331
3 0.2646993090 7.2028345967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911110334594648
@@ 1 2 -7.810694354618644
@@ 1 3 -7.748178513805186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.0015 % / 1.3517 %
||T1||/||T2|| : 8.5379
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 | | 0.906298 |
| 1 1 | 2 2 | 11 | | -0.317809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064217 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061713 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3863 %
Double Excitation Contribution (+/-): 0.0006 % / 1.6131 %
||T1||/||T2|| : 7.8083
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 | | 0.268075 |
| 1 1 | 2 2 | 11 | | 0.882158 |
| 1 1 | 3 2 | 12 | | 0.291039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089354 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034842 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026697 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039519 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3949 %
Double Excitation Contribution (+/-): 0.0013 % / 2.6038 %
||T1||/||T2|| : 6.1144
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 | | -0.256493 |
| 1 1 | 2 2 | 11 | | -0.200813 |
| 1 1 | 3 2 | 12 | | 0.923795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044611 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.064790 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091147 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.074849 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032281
*******************************************************************************
--------------------------
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 0.1540897075 4.1929942346
2 0.2595653890 7.0631335290
3 0.4244247011 11.5491836086
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858788115248047
@@ 2 2 -7.753312433734464
@@ 2 3 -7.588453121728934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9287 %
Double Excitation Contribution : 11.0713 %
||T1||/||T2|| : 2.8341
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 | | 0.878079 |
| 2 1 | 2 2 | 6 | | -0.337501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188604
Printed all double excitations greater than 0.066547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5509 %
Double Excitation Contribution : 10.4491 %
||T1||/||T2|| : 2.9275
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 | | 0.353275 |
| 2 1 | 2 2 | 6 | | 0.875378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189263
Printed all double excitations greater than 0.064650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4468 %
Double Excitation Contribution : 10.5532 %
||T1||/||T2|| : 2.9113
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 | | 0.940150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189153
Printed all double excitations greater than 0.064971
*******************************************************************************
--------------------------
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 0.1432835791 3.8989445225
2 0.2547707854 6.9326657277
3 0.3866600913 10.5215563040
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869594243661272
@@ 2 2 -7.758107037357580
@@ 2 3 -7.626217731449566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8144 %
Double Excitation Contribution (+/-): 0.0014 % / 2.1842 %
||T1||/||T2|| : 6.6898
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 | | 0.886802 |
| 2 1 | 2 2 | 6 | | -0.405318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5108 %
Double Excitation Contribution (+/-): 0.0014 % / 2.4878 %
||T1||/||T2|| : 6.2588
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 | | 0.424321 |
| 2 1 | 2 2 | 6 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution (+/-): 0.0008 % / 2.1943 %
||T1||/||T2|| : 6.6751
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 | | -0.967519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
*******************************************************************************
--------------------------
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 0.1540897075 4.1929942346
2 0.2595653890 7.0631335290
3 0.4244247011 11.5491836086
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858788115248047
@@ 3 2 -7.753312433734465
@@ 3 3 -7.588453121728934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9287 %
Double Excitation Contribution : 11.0713 %
||T1||/||T2|| : 2.8341
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 | | 0.878079 |
| 3 1 | 2 2 | 6 | | -0.337501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139593 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180016 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145293 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128911 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069057 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188604
Printed all double excitations greater than 0.066547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5509 %
Double Excitation Contribution : 10.4491 %
||T1||/||T2|| : 2.9275
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 | | 0.353275 |
| 3 1 | 2 2 | 6 | | 0.875378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077207 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139646 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165439 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.162973 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189263
Printed all double excitations greater than 0.064650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4468 %
Double Excitation Contribution : 10.5532 %
||T1||/||T2|| : 2.9113
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 | | 0.940150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133356 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.172876 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178556 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189153
Printed all double excitations greater than 0.064971
*******************************************************************************
--------------------------
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 0.1432835791 3.8989445225
2 0.2547707854 6.9326657277
3 0.3866600913 10.5215563040
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869594243661272
@@ 3 2 -7.758107037357580
@@ 3 3 -7.626217731449566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8144 %
Double Excitation Contribution (+/-): 0.0014 % / 2.1842 %
||T1||/||T2|| : 6.6898
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 | | 0.886802 |
| 3 1 | 2 2 | 6 | | -0.405318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061345 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081203 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063727 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060309 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031414 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5108 %
Double Excitation Contribution (+/-): 0.0014 % / 2.4878 %
||T1||/||T2|| : 6.2588
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 | | 0.424321 |
| 3 1 | 2 2 | 6 | | 0.878332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032037 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045455 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033074 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064258 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082386 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068208 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.031555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8050 %
Double Excitation Contribution (+/-): 0.0008 % / 2.1943 %
||T1||/||T2|| : 6.6751
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 | | -0.967519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030937 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070004 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078711 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062576 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029631
*******************************************************************************
--------------------------
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 0.4120808845 11.2132912733
2 0.5671856219 15.4339058747
3 0.6594328015 17.9440793227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600796938298030
@@ 4 2 -7.445692200929281
@@ 4 3 -7.353445021267739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4723 %
Double Excitation Contribution : 11.5277 %
||T1||/||T2|| : 2.7703
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 | | 0.940596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140363 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.176934 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158804 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.188119
Printed all double excitations greater than 0.067905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3379 %
Double Excitation Contribution : 99.6621 %
||T1||/||T2|| : 0.0582
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 | | -0.058131 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657446 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399250 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266827 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399250 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.011626
Printed all double excitations greater than 0.199662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9441 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 | -0.633330 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.295160 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633330 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.295160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
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 0.4124686374 11.2238425672
2 0.5553698387 15.1123820601
3 0.6643115579 18.0768370379
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600409185369603
@@ 4 2 -7.457507984061630
@@ 4 3 -7.348566264855078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3587 %
Double Excitation Contribution (+/-): 0.0007 % / 2.6406 %
||T1||/||T2|| : 6.0713
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 | | 0.986705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074534 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093317 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082813 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0024 % / 99.9976 %
||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 | 0.664042 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.404889 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283674 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.404888 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
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 : 18.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1120 %
Double Excitation Contribution (+/-): 0.0011 % / 99.8869 %
||T1||/||T2|| : 0.0335
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 | | -0.033464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631406 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.292691 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631421 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.292668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.006693
Printed all double excitations greater than 0.199888
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 : -8.0128778227838513
Iter. 1: Coupled cluster CC3 energy : -8.0128884590018945
Iter. 2: Coupled cluster CC3 energy : -8.0128905723668176
Iter. 3: Coupled cluster CC3 energy : -8.0128916695673702
Iter. 4: Coupled cluster CC3 energy : -8.0128922503307809
Iter. 5: Coupled cluster CC3 energy : -8.0128923403900334
Iter. 6: Coupled cluster CC3 energy : -8.0128923037872841
Iter. 7: Coupled cluster CC3 energy : -8.0128922994641947
CC3 energy converged to within 0.10D-07 is -8.012892299464
Final 2-norm of the CC vector function: 4.71684255D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0128778228
Total CC3 energy: -8.0128922995
+--------------------------------------------+
! 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= 0.265299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1168899017 3.1807360257
2 0.2324308548 6.3247652934
3 0.2652487092 7.2177845382
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896002397755799
@@ 1 2 -7.780461444620551
@@ 1 3 -7.747643590227498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4039 %
Double Excitation Contribution : 10.5961 %
||T1||/||T2|| : 2.9047
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 | | 0.910176 |
| 1 1 | 3 2 | 12 | | 0.207630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1708 %
Double Excitation Contribution : 7.8292 %
||T1||/||T2|| : 3.4311
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 | | 0.931504 |
| 1 1 | 3 2 | 12 | | 0.195365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192011
Printed all double excitations greater than 0.055961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1197 %
Double Excitation Contribution : 9.8803 %
||T1||/||T2|| : 3.0201
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 | | -0.236993 |
| 1 1 | 3 2 | 12 | | 0.902620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.189863
Printed all double excitations greater than 0.062866
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= 0.265249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116890 3.180736
2 0.232431 6.324765
3 0.265249 7.217785
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 -7.747643589455227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4039 %
Double Excitation Contribution : 10.5961 %
||T1||/||T2|| : 2.9047
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 | | 0.910176 |
| 1 1 | 3 2 | 12 | | 0.207630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1708 %
Double Excitation Contribution : 7.8292 %
||T1||/||T2|| : 3.4311
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 | | 0.931504 |
| 1 1 | 3 2 | 12 | | 0.195365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192011
Printed all double excitations greater than 0.055961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1197 %
Double Excitation Contribution : 9.8803 %
||T1||/||T2|| : 3.0201
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 | | -0.236993 |
| 1 1 | 3 2 | 12 | | 0.902620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.145911 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.176133 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.146747 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.130165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.189863
Printed all double excitations greater than 0.062866
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= 0.232431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116891 3.180755
2 0.232431 6.324767
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 -7.780461378596151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4039 %
Double Excitation Contribution : 10.5961 %
||T1||/||T2|| : 2.9047
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 | | 0.910176 |
| 1 1 | 3 2 | 12 | | 0.207630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1708 %
Double Excitation Contribution : 7.8292 %
||T1||/||T2|| : 3.4311
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 | | 0.931504 |
| 1 1 | 3 2 | 12 | | 0.195365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.103744 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.180046 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.061648 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.108440 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.114247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.192011
Printed all double excitations greater than 0.055961
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116893 3.180817
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 -7.895999409378425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4039 %
Double Excitation Contribution : 10.5961 %
||T1||/||T2|| : 2.9047
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 | | 0.910176 |
| 1 1 | 3 2 | 12 | | 0.207630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.138654 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.200344 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.151579 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.124740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.189107
Printed all double excitations greater than 0.065103
--------------------------
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= 0.264699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1017604629 2.7690430540
2 0.2021804121 5.5016088721
3 0.2646552687 7.2016361993
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.911131836540252
@@ 1 2 -7.810711887411577
@@ 1 3 -7.748237030782546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6424 %
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
||T1||/||T2|| : 8.5240
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 | | 0.906330 |
| 1 1 | 2 2 | 11 | | -0.317679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
||T1||/||T2|| : 7.7992
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 | | 0.267885 |
| 1 1 | 2 2 | 11 | | 0.882123 |
| 1 1 | 3 2 | 12 | | 0.291121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3842 %
Double Excitation Contribution (+/-): 0.0014 % / 2.6144 %
||T1||/||T2|| : 6.1016
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 | | -0.256422 |
| 1 1 | 2 2 | 11 | | -0.201832 |
| 1 1 | 3 2 | 12 | | 0.923903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032347
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= 0.264655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101760 2.769043
2 0.202180 5.501609
3 0.264655 7.201636
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 -7.748237030859304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6424 %
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
||T1||/||T2|| : 8.5240
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 | | 0.906330 |
| 1 1 | 2 2 | 11 | | -0.317679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
||T1||/||T2|| : 7.7992
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 | | 0.267885 |
| 1 1 | 2 2 | 11 | | 0.882123 |
| 1 1 | 3 2 | 12 | | 0.291121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3842 %
Double Excitation Contribution (+/-): 0.0014 % / 2.6144 %
||T1||/||T2|| : 6.1016
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 | | -0.256422 |
| 1 1 | 2 2 | 11 | | -0.201832 |
| 1 1 | 3 2 | 12 | | 0.923903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044717 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.065007 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.091335 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.075019 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032347
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= 0.202180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101760 2.769037
2 0.202180 5.501604
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.810712048891858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6424 %
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
||T1||/||T2|| : 8.5240
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 | | 0.906330 |
| 1 1 | 2 2 | 11 | | -0.317679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution (+/-): 0.0006 % / 1.6168 %
||T1||/||T2|| : 7.7992
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 | | 0.267884 |
| 1 1 | 2 2 | 11 | | 0.882123 |
| 1 1 | 3 2 | 12 | | 0.291120 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.089495 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.034903 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.026694 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.039512 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.052322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025435
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101760 2.769027
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.911132424591734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6424 %
Double Excitation Contribution (+/-): 0.0016 % / 1.3561 %
||T1||/||T2|| : 8.5240
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 | | 0.906330 |
| 1 1 | 2 2 | 11 | | -0.317679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.064334 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.061827 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.060298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023303
*******************************************************************************
--------------------------
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= 0.424425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540305460 4.1913843672
2 0.2594925947 7.0611526951
3 0.4243913780 11.5482768423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.858861753467318
@@ 2 2 -7.753399704725168
@@ 2 3 -7.588500921459062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8976 %
Double Excitation Contribution : 11.1024 %
||T1||/||T2|| : 2.8297
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 | | 0.877784 |
| 2 1 | 2 2 | 6 | | -0.337806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5252 %
Double Excitation Contribution : 10.4748 %
||T1||/||T2|| : 2.9235
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 | | 0.353642 |
| 2 1 | 2 2 | 6 | | 0.875086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4236 %
Double Excitation Contribution : 10.5764 %
||T1||/||T2|| : 2.9078
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 | | 0.940042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
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= 0.424391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154031 4.191384
2 0.259493 7.061153
3 0.424391 11.548277
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 -7.588500921099270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8976 %
Double Excitation Contribution : 11.1024 %
||T1||/||T2|| : 2.8297
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 | | 0.877784 |
| 2 1 | 2 2 | 6 | | -0.337806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5252 %
Double Excitation Contribution : 10.4748 %
||T1||/||T2|| : 2.9235
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 | | 0.353642 |
| 2 1 | 2 2 | 6 | | 0.875086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4236 %
Double Excitation Contribution : 10.5764 %
||T1||/||T2|| : 2.9078
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 | | 0.940042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
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= 0.259493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154033 4.191461
2 0.259496 7.061235
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.753396674928238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.877789 |
| 2 1 | 2 2 | 6 | | -0.337792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5251 %
Double Excitation Contribution : 10.4749 %
||T1||/||T2|| : 2.9235
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 | | 0.353629 |
| 2 1 | 2 2 | 6 | | 0.875091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154035 4.191507
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.858857264584826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.877789 |
| 2 1 | 2 2 | 6 | | -0.337792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
*******************************************************************************
--------------------------
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= 0.386660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432515742 3.8980736231
2 0.2547231562 6.9313696695
3 0.3866264260 10.5206402249
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.869640725305957
@@ 2 2 -7.758169143303074
@@ 2 3 -7.626265873417904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886660 |
| 2 1 | 2 2 | 6 | | -0.405568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424538 |
| 2 1 | 2 2 | 6 | | 0.878209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
||T1||/||T2|| : 6.6635
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 | | -0.967525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029682
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= 0.386626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143252 3.898074
2 0.254723 6.931370
3 0.386626 10.520640
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 -7.626265873459700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886660 |
| 2 1 | 2 2 | 6 | | -0.405568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424538 |
| 2 1 | 2 2 | 6 | | 0.878209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
||T1||/||T2|| : 6.6635
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 | | -0.967525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029682
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= 0.254723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143252 3.898074
2 0.254723 6.931375
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.758168931458773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886663 |
| 2 1 | 2 2 | 6 | | -0.405562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424532 |
| 2 1 | 2 2 | 6 | | 0.878211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143249 3.898000
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.869643415606095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8083 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1902 %
||T1||/||T2|| : 6.6804
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 | | 0.886660 |
| 2 1 | 2 2 | 6 | | -0.405561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029609
*******************************************************************************
--------------------------
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= 0.424425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540305460 4.1913843672
2 0.2594925947 7.0611526951
3 0.4243913780 11.5482768423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.858861753467318
@@ 3 2 -7.753399704725168
@@ 3 3 -7.588500921459063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8976 %
Double Excitation Contribution : 11.1024 %
||T1||/||T2|| : 2.8297
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 | | 0.877784 |
| 3 1 | 2 2 | 6 | | -0.337806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5252 %
Double Excitation Contribution : 10.4748 %
||T1||/||T2|| : 2.9235
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 | | 0.353642 |
| 3 1 | 2 2 | 6 | | 0.875086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4236 %
Double Excitation Contribution : 10.5764 %
||T1||/||T2|| : 2.9078
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 | | 0.940042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
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= 0.424391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154031 4.191384
2 0.259493 7.061153
3 0.424391 11.548277
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 -7.588500921099270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8976 %
Double Excitation Contribution : 11.1024 %
||T1||/||T2|| : 2.8297
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 | | 0.877784 |
| 3 1 | 2 2 | 6 | | -0.337806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139906 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180230 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128934 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069250 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5252 %
Double Excitation Contribution : 10.4748 %
||T1||/||T2|| : 2.9235
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 | | 0.353642 |
| 3 1 | 2 2 | 6 | | 0.875086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077367 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139926 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165658 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163108 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4236 %
Double Excitation Contribution : 10.5764 %
||T1||/||T2|| : 2.9078
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 | | 0.940042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.133588 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173071 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.178736 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189128
Printed all double excitations greater than 0.065043
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= 0.259493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154033 4.191461
2 0.259496 7.061235
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.753396674928239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.877789 |
| 3 1 | 2 2 | 6 | | -0.337792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5251 %
Double Excitation Contribution : 10.4749 %
||T1||/||T2|| : 2.9235
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 | | 0.353629 |
| 3 1 | 2 2 | 6 | | 0.875091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077364 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.139927 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.165659 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.163110 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.126775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.189235
Printed all double excitations greater than 0.064730
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154035 4.191507
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.858857264584826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8977 %
Double Excitation Contribution : 11.1023 %
||T1||/||T2|| : 2.8297
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 | | 0.877789 |
| 3 1 | 2 2 | 6 | | -0.337792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.139907 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.180231 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.145466 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.128935 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.069247 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.078446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188571
Printed all double excitations greater than 0.066640
*******************************************************************************
--------------------------
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= 0.386660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1432515742 3.8980736231
2 0.2547231562 6.9313696695
3 0.3866264260 10.5206402249
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.869640725305957
@@ 3 2 -7.758169143303075
@@ 3 3 -7.626265873417905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886660 |
| 3 1 | 2 2 | 6 | | -0.405568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424538 |
| 3 1 | 2 2 | 6 | | 0.878209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
||T1||/||T2|| : 6.6635
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 | | -0.967525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029682
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= 0.386626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143252 3.898074
2 0.254723 6.931370
3 0.386626 10.520640
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 -7.626265873459700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886660 |
| 3 1 | 2 2 | 6 | | -0.405568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424538 |
| 3 1 | 2 2 | 6 | | 0.878209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032144 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045558 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033095 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7975 %
Double Excitation Contribution (+/-): 0.0008 % / 2.2017 %
||T1||/||T2|| : 6.6635
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 | | -0.967525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031043 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.070188 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.078821 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.062624 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.051176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029682
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= 0.254723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143252 3.898074
2 0.254723 6.931375
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.758168931458774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8089 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1896 %
||T1||/||T2|| : 6.6813
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 | | 0.886663 |
| 3 1 | 2 2 | 6 | | -0.405562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061471 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081298 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063787 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060311 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5038 %
Double Excitation Contribution (+/-): 0.0015 % / 2.4947 %
||T1||/||T2|| : 6.2499
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 | | 0.424532 |
| 3 1 | 2 2 | 6 | | 0.878211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032143 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045557 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.033094 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.064423 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.082484 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.068290 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031599
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143249 3.898000
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.869643415606095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8083 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1902 %
||T1||/||T2|| : 6.6804
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 | | 0.886660 |
| 3 1 | 2 2 | 6 | | -0.405561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.061479 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.081304 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.063803 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.060319 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031496 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.032633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029609
*******************************************************************************
--------------------------
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= 0.659433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4120330830 11.2119905274
2 0.5664209295 15.4130975374
3 0.6586785352 17.9235546909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600859216512170
@@ 4 2 -7.446471369954930
@@ 4 3 -7.354213764310943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4423 %
Double Excitation Contribution : 11.5577 %
||T1||/||T2|| : 2.7663
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 | | 0.940437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188088
Printed all double excitations greater than 0.067993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3412 %
Double Excitation Contribution : 99.6588 %
||T1||/||T2|| : 0.0585
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 | | -0.058415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.011683
Printed all double excitations greater than 0.199658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9236 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 | -0.633747 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
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= 0.658679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412033 11.211991
2 0.566421 15.413102
3 0.658679 17.923559
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 -7.354213590423430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4423 %
Double Excitation Contribution : 11.5577 %
||T1||/||T2|| : 2.7663
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 | | 0.940437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140613 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177118 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158916 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188088
Printed all double excitations greater than 0.067993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3412 %
Double Excitation Contribution : 99.6588 %
||T1||/||T2|| : 0.0585
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 | | -0.058415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657783 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266156 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.011683
Printed all double excitations greater than 0.199658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9236 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 | -0.633747 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.294375 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633747 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.294375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
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= 0.566421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412035 11.212030
2 0.566442 15.413681
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.446449918030009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4424 %
Double Excitation Contribution : 11.5576 %
||T1||/||T2|| : 2.7663
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 | | 0.940438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188088
Printed all double excitations greater than 0.067993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3411 %
Double Excitation Contribution : 99.6589 %
||T1||/||T2|| : 0.0585
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 | | -0.058406 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.657784 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.399483 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266157 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.399483 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.011681
Printed all double excitations greater than 0.199659
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412037 11.212091
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 -7.600855528480947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4424 %
Double Excitation Contribution : 11.5576 %
||T1||/||T2|| : 2.7663
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 | | 0.940438 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.140614 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.177119 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.158918 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.132423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188088
Printed all double excitations greater than 0.067993
*******************************************************************************
--------------------------
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= 0.664312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4124428022 11.2231395548
2 0.5545522436 15.0901341656
3 0.6635654172 18.0565335171
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600449497282002
@@ 4 2 -7.458340055845313
@@ 4 3 -7.349326882218203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
||T1||/||T2|| : 6.0631
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 | | 0.986670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
||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 | 0.664243 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
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 : 18.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1119 %
Double Excitation Contribution (+/-): 0.0011 % / 99.8870 %
||T1||/||T2|| : 0.0335
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 | | -0.033451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006690
Printed all double excitations greater than 0.199888
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= 0.663565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412443 11.223140
2 0.554552 15.090139
3 0.663566 18.056538
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 -7.349326712225293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
||T1||/||T2|| : 6.0631
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 | | 0.986670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
||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 | 0.664243 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
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 : 18.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1119 %
Double Excitation Contribution (+/-): 0.0011 % / 99.8870 %
||T1||/||T2|| : 0.0335
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 | | -0.033451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631839 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.291880 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631841 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.291882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.006690
Printed all double excitations greater than 0.199888
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= 0.554552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412443 11.223132
2 0.554579 15.090873
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.458312904920887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
||T1||/||T2|| : 6.0631
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 | | 0.986670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0023 % / 99.9977 %
||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 | 0.664243 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.405222 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282946 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.405222 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
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= 0.412443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412442 11.223124
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.600450082199231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3518 %
Double Excitation Contribution (+/-): 0.0007 % / 2.6475 %
||T1||/||T2|| : 6.0631
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 | | 0.986670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.074704 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.093421 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.082933 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.069366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9805450826
Total MP2 energy: -8.0042349585
Total CC2 energy: -8.0044342075
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1269239 | 3.45377 | 27856.571 | 95.50 |
| ^1A1 | 2 | 0.2421686 | 6.58974 | 53149.870 | 97.20 |
| ^1A1 | 3 | 0.2729192 | 7.42651 | 59898.846 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1046732 | 2.84830 | 22973.112 | 99.48 |
| ^3A1 | 2 | 0.2048301 | 5.57371 | 44955.018 | 99.34 |
| ^3A1 | 3 | 0.2725714 | 7.41705 | 59822.518 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 |
| ^1B1 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 |
| ^1B1 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 |
| ^3B1 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 |
| ^3B1 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1641571 | 4.46694 | 36028.317 | 94.80 |
| ^1B2 | 2 | 0.2692858 | 7.32764 | 59101.398 | 95.34 |
| ^1B2 | 3 | 0.4364339 | 11.87597 | 95786.173 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1504635 | 4.09432 | 33022.929 | 99.31 |
| ^3B2 | 2 | 0.2629985 | 7.15655 | 57721.503 | 99.07 |
| ^3B2 | 3 | 0.3938482 | 10.71716 | 86439.693 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4238013 | 11.53222 | 93013.633 | 94.53 |
| ^1A2 | 2 | 0.6604019 | 17.97045 | 144941.457 | 0.33 |
| ^1A2 | 3 | 0.7924750 | 21.56434 | 173928.152 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4241992 | 11.54305 | 93100.954 | 99.24 |
| ^3A2 | 2 | 0.6595359 | 17.94689 | 144751.400 | 0.00 |
| ^3A2 | 3 | 0.7924759 | 21.56437 | 173928.356 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8775103308
2 ^1A1 -7.7622655776
3 ^1A1 -7.7315149823
1 ^3A1 -7.8997610077
2 ^3A1 -7.7996040720
3 ^3A1 -7.7318627594
1 ^1B1 -7.8402771129
2 ^1B1 -7.7351484228
3 ^1B1 -7.5680002861
1 ^3B1 -7.8539706696
2 ^3B1 -7.7414356845
3 ^3B1 -7.6105859852
1 ^1B2 -7.8402771129
2 ^1B2 -7.7351484228
3 ^1B2 -7.5680002861
1 ^3B2 -7.8539706696
2 ^3B2 -7.7414356845
3 ^3B2 -7.6105859852
1 ^1A2 -7.5806329099
2 ^1A2 -7.3440323328
3 ^1A2 -7.2119592305
1 ^3A2 -7.5802350454
2 ^3A2 -7.3448982952
3 ^3A2 -7.2119583005
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0044342075
Total CCSD energy: -8.0128778228
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1169827 | 3.18326 | 25674.726 | 89.44 |
| ^1A1 | 2 | 0.2324494 | 6.32527 | 51016.741 | 92.19 |
| ^1A1 | 3 | 0.2652994 | 7.21916 | 58226.496 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1017675 | 2.76923 | 22335.382 | 98.65 |
| ^3A1 | 2 | 0.2021835 | 5.50169 | 44374.142 | 98.39 |
| ^3A1 | 3 | 0.2646993 | 7.20283 | 58094.783 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 |
| ^1B1 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 |
| ^1B1 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 |
| ^3B1 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 |
| ^3B1 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1540897 | 4.19299 | 33818.781 | 88.93 |
| ^1B2 | 2 | 0.2595654 | 7.06313 | 56968.018 | 89.55 |
| ^1B2 | 3 | 0.4244247 | 11.54918 | 93150.454 | 89.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1432836 | 3.89894 | 31447.110 | 97.81 |
| ^3B2 | 2 | 0.2547708 | 6.93267 | 55915.724 | 97.51 |
| ^3B2 | 3 | 0.3866601 | 10.52156 | 84862.080 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4120809 | 11.21329 | 90441.299 | 88.47 |
| ^1A2 | 2 | 0.5671856 | 15.43391 | 124482.854 | 0.34 |
| ^1A2 | 3 | 0.6594328 | 17.94408 | 144728.770 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4124686 | 11.22384 | 90526.401 | 97.36 |
| ^3A2 | 2 | 0.5553698 | 15.11238 | 121889.590 | 0.00 |
| ^3A2 | 3 | 0.6643116 | 18.07684 | 145799.533 | 0.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8958951643
2 ^1A1 -7.7804284454
3 ^1A1 -7.7475783832
1 ^3A1 -7.9111103346
2 ^3A1 -7.8106943546
3 ^3A1 -7.7481785138
1 ^1B1 -7.8587881152
2 ^1B1 -7.7533124337
3 ^1B1 -7.5884531217
1 ^3B1 -7.8695942437
2 ^3B1 -7.7581070374
3 ^3B1 -7.6262177314
1 ^1B2 -7.8587881152
2 ^1B2 -7.7533124337
3 ^1B2 -7.5884531217
1 ^3B2 -7.8695942437
2 ^3B2 -7.7581070374
3 ^3B2 -7.6262177314
1 ^1A2 -7.6007969383
2 ^1A2 -7.4456922009
3 ^1A2 -7.3534450213
1 ^3A2 -7.6004091854
2 ^3A2 -7.4575079841
3 ^3A2 -7.3485662649
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0128778228
Total CC3 energy: -8.0128922995
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1168929 | 3.18082 | 25655.024 | 89.40 |
| ^1A1 | 2 | 0.2324309 | 6.32477 | 51012.690 | 92.17 |
| ^1A1 | 3 | 0.2652487 | 7.21778 | 58215.362 | 90.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1017599 | 2.76903 | 22333.711 | 98.64 |
| ^3A1 | 2 | 0.2021803 | 5.50160 | 44373.436 | 98.38 |
| ^3A1 | 3 | 0.2646553 | 7.20164 | 58085.117 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 |
| ^1B1 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 |
| ^1B1 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 |
| ^3B1 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 |
| ^3B1 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1540350 | 4.19151 | 33806.782 | 88.90 |
| ^1B2 | 2 | 0.2594956 | 7.06124 | 56952.706 | 89.53 |
| ^1B2 | 3 | 0.4243914 | 11.54828 | 93143.140 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1432489 | 3.89800 | 31439.496 | 97.81 |
| ^3B2 | 2 | 0.2547234 | 6.93138 | 55905.317 | 97.50 |
| ^3B2 | 3 | 0.3866264 | 10.52064 | 84854.692 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4120368 | 11.21209 | 90431.618 | 88.44 |
| ^1A2 | 2 | 0.5664424 | 15.41368 | 124319.732 | 0.34 |
| ^1A2 | 3 | 0.6586787 | 17.92356 | 144563.266 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4124422 | 11.22312 | 90520.603 | 97.35 |
| ^3A2 | 2 | 0.5545794 | 15.09087 | 121716.107 | 0.00 |
| ^3A2 | 3 | 0.6635656 | 18.05654 | 145635.811 | 0.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8959994094
2 ^1A1 -7.7804613786
3 ^1A1 -7.7476435895
1 ^3A1 -7.9111324246
2 ^3A1 -7.8107120489
3 ^3A1 -7.7482370309
1 ^1B1 -7.8588572646
2 ^1B1 -7.7533966749
3 ^1B1 -7.5885009211
1 ^3B1 -7.8696434156
2 ^3B1 -7.7581689315
3 ^3B1 -7.6262658735
1 ^1B2 -7.8588572646
2 ^1B2 -7.7533966749
3 ^1B2 -7.5885009211
1 ^3B2 -7.8696434156
2 ^3B2 -7.7581689315
3 ^3B2 -7.6262658735
1 ^1A2 -7.6008555285
2 ^1A2 -7.4464499180
3 ^1A2 -7.3542135904
1 ^3A2 -7.6004500822
2 ^3A2 -7.4583129049
3 ^3A2 -7.3493267122
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 173.358 25.524
Date and time (Linux) : Wed Oct 9 17:21:16 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 53 seconds
Total wall time used in DALTON: 25.58 seconds
Date and time (Linux) : Wed Oct 9 17:21:16 2019
Host name : nazare064.cluster
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