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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 17:21:57 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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
.FREEZE
1 0
*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 17:21:57 2019
Host name : nazare020.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
-Implicit frozen core calculation
-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 17:21:57 2019
Host name : nazare020.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 17:21:57 2019
Host name : nazare020.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4665
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0030944322764377
Iter. 1: Coupled cluster CC2 energy : -8.0030917042996812
Iter. 2: Coupled cluster CC2 energy : -8.0032664023560915
Iter. 3: Coupled cluster CC2 energy : -8.0032913799526195
Iter. 4: Coupled cluster CC2 energy : -8.0032867557370526
Iter. 5: Coupled cluster CC2 energy : -8.0032871233768503
Iter. 6: Coupled cluster CC2 energy : -8.0032871600219941
Iter. 7: Coupled cluster CC2 energy : -8.0032871636237672
CC2 energy converged to within 0.10D-07 is -8.003287163624
Final 2-norm of the CC vector function: 6.43651803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total MP2 energy: -8.0030944323
Total CC2 energy: -8.0032871636
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1272929246 3.4638166786
2 0.2423130885 6.5936745496
3 0.2731810975 7.4336358033
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.875994239020622
@@ 1 2 -7.760974075150219
@@ 1 3 -7.730106066110698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4979 %
Double Excitation Contribution : 4.5021 %
||T1||/||T2|| : 4.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.944996 |
| 1 1 | 3 1 | 3 | | 0.207643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.112103 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.135358 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078393 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.062910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2034 %
Double Excitation Contribution : 2.7966 %
||T1||/||T2|| : 5.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.963469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056269 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.119161 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.048151 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.047737 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.052615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1872 %
Double Excitation Contribution : 4.8128 %
||T1||/||T2|| : 4.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.227253 |
| 1 1 | 3 1 | 3 | | 0.934570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.125182 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.127952 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082487 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.067551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1048960281 2.8543661239
2 0.2049552235 5.5771153316
3 0.2727625679 7.4222470323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898391135480299
@@ 1 2 -7.798331940157103
@@ 1 3 -7.730524595756636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4863 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5137 %
||T1||/||T2|| : 13.9165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.896448 |
| 1 1 | 2 1 | 2 | | -0.348502 |
| 1 1 | 4 1 | 4 | | 0.209753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043371 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037445 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3432 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6568 %
||T1||/||T2|| : 12.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.334791 |
| 1 1 | 2 1 | 2 | | 0.864195 |
| 1 1 | 3 1 | 3 | | 0.293080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062499 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.023256 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.017906 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0289 %
||T1||/||T2|| : 9.8077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.259149 |
| 1 1 | 3 1 | 3 | | 0.904598 |
| 1 1 | 4 1 | 4 | | 0.278346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040367 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.058161 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041392 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.032603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644453022 4.4747842999
2 0.2696125278 7.3365300811
3 0.4366166402 11.8809431492
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838841861415227
@@ 2 2 -7.733674635849787
@@ 2 3 -7.566670523414373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8029 %
Double Excitation Contribution : 5.1971 %
||T1||/||T2|| : 4.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.916456 |
| 2 1 | 2 1 | 2 | | -0.323625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113095 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132298 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089194 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067149 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3334 %
Double Excitation Contribution : 4.6666 %
||T1||/||T2|| : 4.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.329239 |
| 2 1 | 2 1 | 2 | | 0.917156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063202 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.101476 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.110147 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.102088 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.066461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0947 %
Double Excitation Contribution : 3.9053 %
||T1||/||T2|| : 4.9605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.977350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063417 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.050822 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.073810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.090983 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.092249 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039524
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506854239 4.1003589643
2 0.2632102664 7.1623156871
3 0.3940526075 10.7227169004
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.852601739734890
@@ 2 2 -7.740076897218961
@@ 2 3 -7.609234556170050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6857 %
||T1||/||T2|| : 12.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.894403 |
| 2 1 | 2 1 | 2 | | -0.402317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036871 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050725 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032097 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9272 %
||T1||/||T2|| : 10.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.422373 |
| 2 1 | 2 1 | 2 | | 0.885282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027313 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037088 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019492 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.039867 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.049711 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034209 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7117 %
||T1||/||T2|| : 11.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.218645 |
| 2 1 | 3 1 | 3 | | -0.967652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022053 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018958 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.039977 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.043575 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031929 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016872
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644453022 4.4747842999
2 0.2696125278 7.3365300811
3 0.4366166402 11.8809431492
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838841861415226
@@ 3 2 -7.733674635849786
@@ 3 3 -7.566670523414373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8029 %
Double Excitation Contribution : 5.1971 %
||T1||/||T2|| : 4.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.916456 |
| 3 1 | 2 1 | 2 | | -0.323625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113095 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132298 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.089194 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067149 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.051402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3334 %
Double Excitation Contribution : 4.6666 %
||T1||/||T2|| : 4.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.329239 |
| 3 1 | 2 1 | 2 | | 0.917156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.063202 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.101476 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.110147 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.102088 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.066461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0947 %
Double Excitation Contribution : 3.9053 %
||T1||/||T2|| : 4.9605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.977350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063417 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.050822 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.073810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.090983 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.092249 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039524
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506854239 4.1003589643
2 0.2632102664 7.1623156871
3 0.3940526075 10.7227169004
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.852601739734891
@@ 3 2 -7.740076897218961
@@ 3 3 -7.609234556170050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6857 %
||T1||/||T2|| : 12.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.894403 |
| 3 1 | 2 1 | 2 | | -0.402317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036871 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050725 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032097 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0728 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9272 %
||T1||/||T2|| : 10.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.422373 |
| 3 1 | 2 1 | 2 | | 0.885282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027313 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037088 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019492 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.039867 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.049711 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.034209 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7117 %
||T1||/||T2|| : 11.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.218645 |
| 3 1 | 3 1 | 3 | | -0.967652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022053 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.018958 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.039977 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.043575 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031929 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4239723350 11.5368741024
2 0.6604027837 17.9704738817
3 0.7924749907 21.5643414487
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.579314828611920
@@ 4 2 -7.342884379882091
@@ 4 3 -7.210812172922925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5309 %
Double Excitation Contribution : 5.4691 %
||T1||/||T2|| : 4.1575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.972270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062439 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050389 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.104931 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.115070 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.108853 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.067920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.972270
Printed all double excitations greater than 0.046772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3271 %
Double Excitation Contribution : 99.6729 %
||T1||/||T2|| : 0.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.057194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.057194
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 1 1 | 2 1 | 2 | -0.707092 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707122 |
+=============================================================================+
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: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4243676931 11.5476323421
2 0.6595359123 17.9468851109
3 0.7924759040 21.5643663021
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.578919470564397
@@ 4 2 -7.343751251286493
@@ 4 3 -7.210811259578951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2391 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7609 %
||T1||/||T2|| : 11.4200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.042698 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.051834 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.042011 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017446
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 1 1 | 1 1 | (-) 1 | 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 1 | 1 | | 0.003036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003036
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 : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0032871636237672
Iter. 1: Coupled cluster CCSD energy : -8.0089153590793210
Iter. 2: Coupled cluster CCSD energy : -8.0113747009007987
Iter. 3: Coupled cluster CCSD energy : -8.0115965167874190
Iter. 4: Coupled cluster CCSD energy : -8.0117191323008790
Iter. 5: Coupled cluster CCSD energy : -8.0117066888099515
Iter. 6: Coupled cluster CCSD energy : -8.0117089733256872
Iter. 7: Coupled cluster CCSD energy : -8.0117128535486568
Iter. 8: Coupled cluster CCSD energy : -8.0117136171982413
Iter. 9: Coupled cluster CCSD energy : -8.0117135177479089
Iter. 10: Coupled cluster CCSD energy : -8.0117134837008663
Iter. 11: Coupled cluster CCSD energy : -8.0117134876552996
CCSD energy converged to within 0.10D-07 is -8.011713487655
Final 2-norm of the CC vector function: 5.76529588D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0032871636
Total CCSD energy: -8.0117134877
+--------------------------------------------+
! 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: 75
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 0.1173019679 3.1919489164
2 0.2325279476 6.3274073219
3 0.2655392497 7.2256905461
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894411519781750
@@ 1 2 -7.779185540048339
@@ 1 3 -7.746174237968389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910512 |
| 1 1 | 3 1 | 3 | | 0.206553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1591 %
Double Excitation Contribution : 7.8409 %
||T1||/||T2|| : 3.4284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.931142 |
| 1 1 | 3 1 | 3 | | 0.197574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1187 %
Double Excitation Contribution : 9.8813 %
||T1||/||T2|| : 3.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.236133 |
| 1 1 | 3 1 | 3 | | 0.902327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062869
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1020609454 2.7772195993
2 0.2022694863 5.5040327064
3 0.2649235088 7.2089353844
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909652542210477
@@ 1 2 -7.809444001328220
@@ 1 3 -7.746789978848628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3495 %
||T1||/||T2|| : 8.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906237 |
| 1 1 | 2 1 | 2 | | -0.317873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3789 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6211 %
||T1||/||T2|| : 7.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.268489 |
| 1 1 | 2 1 | 2 | | 0.882280 |
| 1 1 | 3 1 | 3 | | 0.290843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.256723 |
| 1 1 | 2 1 | 2 | | -0.197661 |
| 1 1 | 3 1 | 3 | | 0.922780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032288
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1543287177 4.1994980333
2 0.2598275254 7.0702666228
3 0.4245817497 11.5534571191
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857384769906375
@@ 2 2 -7.751885962225645
@@ 2 3 -7.587131737972816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878448 |
| 2 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.351902 |
| 2 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1435218403 3.9054279382
2 0.2549914179 6.9386694436
3 0.3868340563 10.5262901302
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868191647382115
@@ 2 2 -7.756722069722518
@@ 2 3 -7.624879431400632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887246 |
| 2 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.423194 |
| 2 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1543287177 4.1994980333
2 0.2598275254 7.0702666228
3 0.4245817497 11.5534571191
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857384769906375
@@ 3 2 -7.751885962225645
@@ 3 3 -7.587131737972816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878448 |
| 3 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.351902 |
| 3 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1435218403 3.9054279382
2 0.2549914179 6.9386694436
3 0.3868340563 10.5262901302
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868191647382114
@@ 3 2 -7.756722069722517
@@ 3 3 -7.624879431400630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887246 |
| 3 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.423194 |
| 3 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4121972677 11.2164582218
2 0.5671034048 15.4316686356
3 0.6593436272 17.9416527651
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599516219951488
@@ 4 2 -7.444610082823887
@@ 4 3 -7.352369860494253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4387 %
Double Excitation Contribution : 11.5613 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.188084
Printed all double excitations greater than 0.068004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3410 %
Double Excitation Contribution : 99.6590 %
||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 1 | 1 | | -0.058395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.058395
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 |
+=============================================================================+
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: 51
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 0.4126101103 11.2276922394
2 0.5553194964 15.1110121765
3 0.6642215797 18.0743886046
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599103377388853
@@ 4 2 -7.456393991228811
@@ 4 3 -7.347491907998557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6489 %
||T1||/||T2|| : 6.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.986667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.986667
Printed all double excitations greater than 0.032551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1110 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 1 1 | 1 1 | (-) 1 | 0.664418 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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 : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8869 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.033634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.006727
Printed all double excitations greater than 0.199887
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0117134876552996
Iter. 1: Coupled cluster CC3 energy : -8.0117134959423968
CC3 energy converged to within 0.10D-07 is -8.011713495942
Final 2-norm of the CC vector function: 1.92730460D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0117134877
Total CC3 energy: -8.0117134959
+--------------------------------------------+
! 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: 75
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= 0.265539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173019869 3.1919494336
2 0.2325279509 6.3274074104
3 0.2655392591 7.2256908020
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894411509061663
@@ 1 2 -7.779185545081623
@@ 1 3 -7.746174236849707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910512 |
| 1 1 | 3 1 | 3 | | 0.206553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1591 %
Double Excitation Contribution : 7.8409 %
||T1||/||T2|| : 3.4284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.931142 |
| 1 1 | 3 1 | 3 | | 0.197574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1187 %
Double Excitation Contribution : 9.8813 %
||T1||/||T2|| : 3.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.236133 |
| 1 1 | 3 1 | 3 | | 0.902327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062869
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= 0.265539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117302 3.191949
2 0.232528 6.327407
3 0.265539 7.225691
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 -7.746174236849707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910512 |
| 1 1 | 3 1 | 3 | | 0.206553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1591 %
Double Excitation Contribution : 7.8409 %
||T1||/||T2|| : 3.4284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.931142 |
| 1 1 | 3 1 | 3 | | 0.197574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1187 %
Double Excitation Contribution : 9.8813 %
||T1||/||T2|| : 3.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.236133 |
| 1 1 | 3 1 | 3 | | 0.902327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.146075 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.176312 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.146520 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.130246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062869
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= 0.232528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117302 3.191949
2 0.232528 6.327407
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 -7.779185545081623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910512 |
| 1 1 | 3 1 | 3 | | 0.206553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1591 %
Double Excitation Contribution : 7.8409 %
||T1||/||T2|| : 3.4284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.931142 |
| 1 1 | 3 1 | 3 | | 0.197574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104113 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.180129 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061932 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.108318 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.114240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117302 3.191949
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.894411509061663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4026 %
Double Excitation Contribution : 10.5974 %
||T1||/||T2|| : 2.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910512 |
| 1 1 | 3 1 | 3 | | 0.206553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.138928 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.200573 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.151496 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189106
Printed all double excitations greater than 0.065107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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= 0.264924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1020609504 2.7772197351
2 0.2022695037 5.5040331781
3 0.2649235216 7.2089357335
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909652545507329
@@ 1 2 -7.809443992280467
@@ 1 3 -7.746789974307294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3495 %
||T1||/||T2|| : 8.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906237 |
| 1 1 | 2 1 | 2 | | -0.317873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3789 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6211 %
||T1||/||T2|| : 7.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.268489 |
| 1 1 | 2 1 | 2 | | 0.882280 |
| 1 1 | 3 1 | 3 | | 0.290843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.256723 |
| 1 1 | 2 1 | 2 | | -0.197661 |
| 1 1 | 3 1 | 3 | | 0.922780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032288
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= 0.264924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102061 2.777220
2 0.202270 5.504033
3 0.264924 7.208936
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 -7.746789974307294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3495 %
||T1||/||T2|| : 8.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906237 |
| 1 1 | 2 1 | 2 | | -0.317873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3789 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6211 %
||T1||/||T2|| : 7.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.268489 |
| 1 1 | 2 1 | 2 | | 0.882280 |
| 1 1 | 3 1 | 3 | | 0.290843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
||T1||/||T2|| : 6.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.256723 |
| 1 1 | 2 1 | 2 | | -0.197661 |
| 1 1 | 3 1 | 3 | | 0.922780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044524 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.065021 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.091265 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.074817 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032288
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= 0.202270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102061 2.777220
2 0.202270 5.504033
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 -7.809443992280467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3495 %
||T1||/||T2|| : 8.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906237 |
| 1 1 | 2 1 | 2 | | -0.317873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3789 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6211 %
||T1||/||T2|| : 7.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.268489 |
| 1 1 | 2 1 | 2 | | 0.882280 |
| 1 1 | 3 1 | 3 | | 0.290843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.089733 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034859 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026777 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.039565 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025464
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102061 2.777220
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 -7.909652545507329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6505 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3495 %
||T1||/||T2|| : 8.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906237 |
| 1 1 | 2 1 | 2 | | -0.317873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064387 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.061635 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.424582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543287279 4.1994983103
2 0.2598275358 7.0702669036
3 0.4245817603 11.5534574072
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.857384768015462
@@ 2 2 -7.751885960192289
@@ 2 3 -7.587131735673606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878448 |
| 2 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.351902 |
| 2 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
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= 0.424582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
2 0.259828 7.070267
3 0.424582 11.553457
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 -7.587131735673606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878448 |
| 2 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.351902 |
| 2 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
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= 0.259828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
2 0.259828 7.070267
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.751885960192289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878448 |
| 2 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.351902 |
| 2 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.857384768015462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878448 |
| 2 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.386834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1435218523 3.9054282646
2 0.2549914301 6.9386697754
3 0.3868340697 10.5262904951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868191643673415
@@ 2 2 -7.756722065816835
@@ 2 3 -7.624879426281319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887246 |
| 2 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.423194 |
| 2 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
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= 0.386834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
2 0.254991 6.938670
3 0.386834 10.526290
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 -7.624879426281320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887246 |
| 2 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.423194 |
| 2 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
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= 0.254991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
2 0.254991 6.938670
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 -7.756722065816835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887246 |
| 2 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.423194 |
| 2 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.868191643673415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.887246 |
| 2 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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= 0.424582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1543287279 4.1994983103
2 0.2598275358 7.0702669036
3 0.4245817603 11.5534574072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.857384768015462
@@ 3 2 -7.751885960192289
@@ 3 3 -7.587131735673606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878448 |
| 3 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.351902 |
| 3 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
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= 0.424582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
2 0.259828 7.070267
3 0.424582 11.553457
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 -7.587131735673606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878448 |
| 3 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.351902 |
| 3 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4203 %
Double Excitation Contribution : 10.5797 %
||T1||/||T2|| : 2.9072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.939973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.133729 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.173222 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.178622 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.189125
Printed all double excitations greater than 0.065053
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= 0.259828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
2 0.259828 7.070267
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.751885960192289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878448 |
| 3 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5091 %
Double Excitation Contribution : 10.4909 %
||T1||/||T2|| : 2.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.351902 |
| 3 1 | 2 1 | 2 | | 0.875671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.077000 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.140378 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.166016 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.163231 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.126970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.189218
Printed all double excitations greater than 0.064779
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154329 4.199498
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.857384768015462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8945 %
Double Excitation Contribution : 11.1055 %
||T1||/||T2|| : 2.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878448 |
| 3 1 | 2 1 | 2 | | -0.336024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.140193 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.180530 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.145395 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129098 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.069038 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.078129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066650
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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= 0.386834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1435218523 3.9054282646
2 0.2549914301 6.9386697754
3 0.3868340697 10.5262904951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868191643673415
@@ 3 2 -7.756722065816835
@@ 3 3 -7.624879426281319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887246 |
| 3 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.423194 |
| 3 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
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= 0.386834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
2 0.254991 6.938670
3 0.386834 10.526290
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 -7.624879426281319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887246 |
| 3 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.423194 |
| 3 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7959 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2041 %
||T1||/||T2|| : 6.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | -0.967323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031197 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.070279 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.078891 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.062561 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029692
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= 0.254991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
2 0.254991 6.938670
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 -7.756722065816835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887246 |
| 3 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5063 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4937 %
||T1||/||T2|| : 6.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.423194 |
| 3 1 | 2 1 | 2 | | 0.878692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032129 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045467 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033027 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.064512 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.082574 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.068236 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031583
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143522 3.905428
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.868191643673415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1895 %
||T1||/||T2|| : 6.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.887246 |
| 3 1 | 2 1 | 2 | | -0.404161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.061602 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.081438 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.063760 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060388 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031381 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.032465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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= 0.659344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121972778 11.2164584961
2 0.5671034133 15.4316688667
3 0.6593436354 17.9416529906
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599516218156596
@@ 4 2 -7.444610082618068
@@ 4 3 -7.352369860494234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4387 %
Double Excitation Contribution : 11.5613 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.940419
Printed all double excitations greater than 0.068004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3410 %
Double Excitation Contribution : 99.6590 %
||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 1 | 1 | | -0.058395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.011679
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 |
+=============================================================================+
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= 0.659344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412197 11.216458
2 0.567103 15.431669
3 0.659344 17.941653
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 -7.352369860494234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4387 %
Double Excitation Contribution : 11.5613 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.940419
Printed all double excitations greater than 0.068004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3410 %
Double Excitation Contribution : 99.6590 %
||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 1 | 1 | | -0.058395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.058395
Printed all double excitations greater than 0.199659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9417 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 1 1 | 2 1 | 2 | -0.633293 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.295277 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.633295 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.295274 |
+=============================================================================+
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= 0.567103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412197 11.216458
2 0.567103 15.431669
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.444610082618068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4387 %
Double Excitation Contribution : 11.5613 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.940419
Printed all double excitations greater than 0.068004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3410 %
Double Excitation Contribution : 99.6590 %
||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 1 | 1 | | -0.058395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.657631 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.399070 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266883 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.399070 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.011679
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= 0.412197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412197 11.216458
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.599516218156596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4387 %
Double Excitation Contribution : 11.5613 %
||T1||/||T2|| : 2.7658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.940419 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.140810 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.177285 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.158739 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.132482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.940419
Printed all double excitations greater than 0.068004
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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= 0.664222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4126101238 11.2276926064
2 0.5553195047 15.1110124020
3 0.6642215880 18.0743888306
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.599103372186574
@@ 4 2 -7.456393991228794
@@ 4 3 -7.347491907978507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6489 %
||T1||/||T2|| : 6.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.986667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.986667
Printed all double excitations greater than 0.032551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1110 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 1 1 | 1 1 | (-) 1 | 0.664418 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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 : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8869 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.033634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.006727
Printed all double excitations greater than 0.199887
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= 0.664222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412610 11.227693
2 0.555320 15.111012
3 0.664222 18.074389
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 -7.347491907978508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6489 %
||T1||/||T2|| : 6.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.986667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.986667
Printed all double excitations greater than 0.032551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1110 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 1 1 | 1 1 | (-) 1 | 0.664418 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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 : 18.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8869 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.033634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.631384 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.292768 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.631390 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.292766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.006727
Printed all double excitations greater than 0.199887
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= 0.555320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412610 11.227693
2 0.555320 15.111012
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.456393991228794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6489 %
||T1||/||T2|| : 6.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.986667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.986667
Printed all double excitations greater than 0.032551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1110 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 1 1 | 1 1 | (-) 1 | 0.664418 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.404711 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283766 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.404708 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
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= 0.412610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412610 11.227693
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 -7.599103372186575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3511 %
Double Excitation Contribution (+/-): 0.0000 % / 2.6489 %
||T1||/||T2|| : 6.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.986667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.074814 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.093577 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.082816 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.986667
Printed all double excitations greater than 0.032551
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9805450826
Total MP2 energy: -8.0030944323
Total CC2 energy: -8.0032871636
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1272929 | 3.46382 | 27937.567 | 95.50 |
| ^1A1 | 2 | 0.2423131 | 6.59367 | 53181.575 | 97.20 |
| ^1A1 | 3 | 0.2731811 | 7.43364 | 59956.320 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1048960 | 2.85437 | 23022.017 | 99.49 |
| ^3A1 | 2 | 0.2049552 | 5.57712 | 44982.472 | 99.34 |
| ^3A1 | 3 | 0.2727626 | 7.42225 | 59864.463 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1644453 | 4.47478 | 36091.572 | 94.80 |
| ^1B1 | 2 | 0.2696125 | 7.33653 | 59173.110 | 95.33 |
| ^1B1 | 3 | 0.4366166 | 11.88094 | 95826.275 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1506854 | 4.10036 | 33071.628 | 99.31 |
| ^3B1 | 2 | 0.2632103 | 7.16232 | 57767.976 | 99.07 |
| ^3B1 | 3 | 0.3940526 | 10.72272 | 86484.550 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1644453 | 4.47478 | 36091.572 | 94.80 |
| ^1B2 | 2 | 0.2696125 | 7.33653 | 59173.110 | 95.33 |
| ^1B2 | 3 | 0.4366166 | 11.88094 | 95826.275 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1506854 | 4.10036 | 33071.628 | 99.31 |
| ^3B2 | 2 | 0.2632103 | 7.16232 | 57767.976 | 99.07 |
| ^3B2 | 3 | 0.3940526 | 10.72272 | 86484.550 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4239723 | 11.53687 | 93051.171 | 94.53 |
| ^1A2 | 2 | 0.6604028 | 17.97047 | 144941.656 | 0.33 |
| ^1A2 | 3 | 0.7924750 | 21.56434 | 173928.155 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4243677 | 11.54763 | 93137.942 | 99.24 |
| ^3A2 | 2 | 0.6595359 | 17.94689 | 144751.400 | 0.00 |
| ^3A2 | 3 | 0.7924759 | 21.56437 | 173928.355 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8759942390
2 ^1A1 -7.7609740752
3 ^1A1 -7.7301060661
1 ^3A1 -7.8983911355
2 ^3A1 -7.7983319402
3 ^3A1 -7.7305245958
1 ^1B1 -7.8388418614
2 ^1B1 -7.7336746358
3 ^1B1 -7.5666705234
1 ^3B1 -7.8526017397
2 ^3B1 -7.7400768972
3 ^3B1 -7.6092345562
1 ^1B2 -7.8388418614
2 ^1B2 -7.7336746358
3 ^1B2 -7.5666705234
1 ^3B2 -7.8526017397
2 ^3B2 -7.7400768972
3 ^3B2 -7.6092345562
1 ^1A2 -7.5793148286
2 ^1A2 -7.3428843799
3 ^1A2 -7.2108121729
1 ^3A2 -7.5789194706
2 ^3A2 -7.3437512513
3 ^3A2 -7.2108112596
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0032871636
Total CCSD energy: -8.0117134877
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1173020 | 3.19195 | 25744.806 | 89.40 |
| ^1A1 | 2 | 0.2325279 | 6.32741 | 51033.985 | 92.16 |
| ^1A1 | 3 | 0.2655392 | 7.22569 | 58279.128 | 90.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1020609 | 2.77722 | 22399.788 | 98.65 |
| ^3A1 | 2 | 0.2022695 | 5.50403 | 44393.021 | 98.38 |
| ^3A1 | 3 | 0.2649235 | 7.20894 | 58143.989 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1543287 | 4.19950 | 33871.238 | 88.89 |
| ^1B1 | 2 | 0.2598275 | 7.07027 | 57025.550 | 89.51 |
| ^1B1 | 3 | 0.4245817 | 11.55346 | 93184.922 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1435218 | 3.90543 | 31499.403 | 97.81 |
| ^3B1 | 2 | 0.2549914 | 6.93867 | 55964.147 | 97.51 |
| ^3B1 | 3 | 0.3868341 | 10.52629 | 84900.261 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1543287 | 4.19950 | 33871.238 | 88.89 |
| ^1B2 | 2 | 0.2598275 | 7.07027 | 57025.550 | 89.51 |
| ^1B2 | 3 | 0.4245817 | 11.55346 | 93184.922 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1435218 | 3.90543 | 31499.403 | 97.81 |
| ^3B2 | 2 | 0.2549914 | 6.93867 | 55964.147 | 97.51 |
| ^3B2 | 3 | 0.3868341 | 10.52629 | 84900.261 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4121973 | 11.21646 | 90466.843 | 88.44 |
| ^1A2 | 2 | 0.5671034 | 15.43167 | 124464.810 | 0.34 |
| ^1A2 | 3 | 0.6593436 | 17.94165 | 144709.198 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4126101 | 11.22769 | 90557.451 | 97.35 |
| ^3A2 | 2 | 0.5553195 | 15.11101 | 121878.541 | 0.00 |
| ^3A2 | 3 | 0.6642216 | 18.07439 | 145779.785 | 0.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8944115198
2 ^1A1 -7.7791855400
3 ^1A1 -7.7461742380
1 ^3A1 -7.9096525422
2 ^3A1 -7.8094440013
3 ^3A1 -7.7467899788
1 ^1B1 -7.8573847699
2 ^1B1 -7.7518859622
3 ^1B1 -7.5871317380
1 ^3B1 -7.8681916474
2 ^3B1 -7.7567220697
3 ^3B1 -7.6248794314
1 ^1B2 -7.8573847699
2 ^1B2 -7.7518859622
3 ^1B2 -7.5871317380
1 ^3B2 -7.8681916474
2 ^3B2 -7.7567220697
3 ^3B2 -7.6248794314
1 ^1A2 -7.5995162200
2 ^1A2 -7.4446100828
3 ^1A2 -7.3523698605
1 ^3A2 -7.5991033774
2 ^3A2 -7.4563939912
3 ^3A2 -7.3474919080
Total SCF energy: -7.9805450826
Total RSTAR energy: -8.0117134877
Total CC3 energy: -8.0117134959
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1173020 | 3.19195 | 25744.810 | 89.40 |
| ^1A1 | 2 | 0.2325280 | 6.32741 | 51033.986 | 92.16 |
| ^1A1 | 3 | 0.2655393 | 7.22569 | 58279.130 | 90.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1020610 | 2.77722 | 22399.789 | 98.65 |
| ^3A1 | 2 | 0.2022695 | 5.50403 | 44393.024 | 98.38 |
| ^3A1 | 3 | 0.2649235 | 7.20894 | 58143.992 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1543287 | 4.19950 | 33871.240 | 88.89 |
| ^1B1 | 2 | 0.2598275 | 7.07027 | 57025.552 | 89.51 |
| ^1B1 | 3 | 0.4245818 | 11.55346 | 93184.924 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1435219 | 3.90543 | 31499.405 | 97.81 |
| ^3B1 | 2 | 0.2549914 | 6.93867 | 55964.150 | 97.51 |
| ^3B1 | 3 | 0.3868341 | 10.52629 | 84900.264 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1543287 | 4.19950 | 33871.240 | 88.89 |
| ^1B2 | 2 | 0.2598275 | 7.07027 | 57025.552 | 89.51 |
| ^1B2 | 3 | 0.4245818 | 11.55346 | 93184.924 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1435219 | 3.90543 | 31499.405 | 97.81 |
| ^3B2 | 2 | 0.2549914 | 6.93867 | 55964.150 | 97.51 |
| ^3B2 | 3 | 0.3868341 | 10.52629 | 84900.264 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4121973 | 11.21646 | 90466.845 | 88.44 |
| ^1A2 | 2 | 0.5671034 | 15.43167 | 124464.811 | 0.34 |
| ^1A2 | 3 | 0.6593436 | 17.94165 | 144709.200 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4126101 | 11.22769 | 90557.454 | 97.35 |
| ^3A2 | 2 | 0.5553195 | 15.11101 | 121878.542 | 0.00 |
| ^3A2 | 3 | 0.6642216 | 18.07439 | 145779.787 | 0.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8944115091
2 ^1A1 -7.7791855451
3 ^1A1 -7.7461742368
1 ^3A1 -7.9096525455
2 ^3A1 -7.8094439923
3 ^3A1 -7.7467899743
1 ^1B1 -7.8573847680
2 ^1B1 -7.7518859602
3 ^1B1 -7.5871317357
1 ^3B1 -7.8681916437
2 ^3B1 -7.7567220658
3 ^3B1 -7.6248794263
1 ^1B2 -7.8573847680
2 ^1B2 -7.7518859602
3 ^1B2 -7.5871317357
1 ^3B2 -7.8681916437
2 ^3B2 -7.7567220658
3 ^3B2 -7.6248794263
1 ^1A2 -7.5995162182
2 ^1A2 -7.4446100826
3 ^1A2 -7.3523698605
1 ^3A2 -7.5991033722
2 ^3A2 -7.4563939912
3 ^3A2 -7.3474919080
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 128.303 19.619
Date and time (Linux) : Wed Oct 9 17:22:17 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 8 seconds
Total wall time used in DALTON: 19.66 seconds
Date and time (Linux) : Wed Oct 9 17:22:17 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink