loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

7990 lines
322 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 17:21:51 2019
Host name : nazare087.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 3.200
*******************************************************************
*********** 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 -0.40193274 Isotope 1
1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.526943 0.000000 1.000000 0.000000
IC 2.526943 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 199996.17 MHz ( 6.671154 cm-1)
@ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901
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
-2.481805 -0.578702 -0.170973 -0.072521
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 17:21:51 2019
Host name : nazare087.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 -7.93458627691 5.92D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.967989
@ MULPOP Li 0.64; H -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97907990287 1.53D-01 -4.45D-02 2 0 0 0
Virial theorem: -V/T = 1.997987
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98289191949 2.62D-02 -3.81D-03 2 0 0 0
Virial theorem: -V/T = 2.004437
@ MULPOP Li 0.20; H -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98310482908 4.00D-03 -2.13D-04 2 0 0 0
Virial theorem: -V/T = 2.005051
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 5 -7.98311313794 1.13D-03 -8.31D-06 2 0 0 0
Virial theorem: -V/T = 2.004987
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 6 -7.98311407456 2.09D-04 -9.37D-07 2 0 0 0
Virial theorem: -V/T = 2.004968
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 7 -7.98311409994 1.34D-05 -2.54D-08 2 0 0 0
Virial theorem: -V/T = 2.004961
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 8 -7.98311410000 1.57D-06 -6.13D-11 2 0 0 0
Virial theorem: -V/T = 2.004961
@ MULPOP Li 0.16; H -0.16;
-----------------------------------------------------------------------------
@ 9 -7.98311410000 2.98D-07 -1.03D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983114099998 2.98D-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 -2.45783630 -0.29491573 -0.00014214 0.10118661 0.14922697
0.27518645 0.36446487 0.54979305 0.73080588 0.91605816
1.99993259
2 B1 0.04187077 0.17642043 0.36251360 1.77148804
3 B2 0.04187077 0.17642043 0.36251360 1.77148804
4 A2 0.36446487
E(LUMO) : -0.00014214 au (symmetry 1)
- E(HOMO) : -0.29491573 au (symmetry 1)
------------------------------------------
gap : 0.29477359 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983114099998
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.920614099998
@ Final gradient norm: 0.000000298040
Date and time (Linux) : Wed Oct 9 17:21:51 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9996 -0.0245 0.1290 -0.0132 -0.4268 -0.2836 -0.0000
2 Li :s 0.0005 0.2881 0.0621 0.0508 -1.3745 -0.8664 -0.0000
3 Li :s -0.0042 0.1220 -0.8041 0.6526 1.6781 0.4381 -0.0000
4 Li :pz -0.0125 0.2557 0.2120 -0.3543 0.7133 -0.8798 -0.0000
5 Li :pz 0.0025 0.0178 0.4885 1.1307 -0.2560 0.2769 -0.0000
6 Li :dxx -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 -0.5000
7 Li :dyy -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 0.5000
8 Li :dzz -0.0040 0.0260 -0.0234 0.0368 -0.0791 0.2837 -0.0000
9 H :s 0.0050 0.6580 0.1189 -0.1658 0.0286 0.1708 0.0000
10 H :s 0.0084 -0.0535 0.0250 -0.5220 -0.3028 0.5012 -0.0000
11 H :pz -0.0016 -0.0113 0.0003 0.0066 0.0054 0.0137 -0.0000
Orbital 8 9 10 11
1 Li :s -0.7186 0.7480 0.0320 0.6163
2 Li :s -1.8137 3.4606 -0.2540 1.8019
3 Li :s -0.1609 0.4185 0.2558 0.0193
4 Li :pz -2.0330 -0.3311 -0.1505 1.2134
5 Li :pz -0.0685 0.0150 0.2806 -0.0910
6 Li :dxx 0.4473 -1.0025 0.1725 -0.3725
7 Li :dyy 0.4473 -1.0025 0.1725 -0.3725
8 Li :dzz -0.8679 -1.2107 -0.1321 0.1696
9 H :s -0.1311 0.2275 2.4264 0.1188
10 H :s 3.3084 0.2520 -2.5033 -1.7321
11 H :pz -0.0175 -0.0362 -0.0292 1.1651
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0890 -1.2684 0.1588 -0.1747
2 Li :px 0.9400 0.8715 -0.0566 0.0428
3 Li :dxz -0.0538 0.1232 0.9911 -0.2849
4 H :px 0.0070 -0.0104 0.0010 1.0492
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0890 -1.2684 0.1588 -0.1747
2 Li :py 0.9400 0.8715 -0.0566 0.0428
3 Li :dyz -0.0538 0.1232 0.9911 -0.2849
4 H :py 0.0070 -0.0104 0.0010 1.0492
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 17:21:51 2019
Host name : nazare087.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 -2.4578
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 : -8.0057437877808457
Iter. 1: Coupled cluster CC2 energy : -8.0057414439352357
Iter. 2: Coupled cluster CC2 energy : -8.0058886389454571
Iter. 3: Coupled cluster CC2 energy : -8.0059077865839985
Iter. 4: Coupled cluster CC2 energy : -8.0059042230314894
Iter. 5: Coupled cluster CC2 energy : -8.0059044870795493
Iter. 6: Coupled cluster CC2 energy : -8.0059045043463080
Iter. 7: Coupled cluster CC2 energy : -8.0059045066726036
CC2 energy converged to within 0.10D-07 is -8.005904506673
Final 2-norm of the CC vector function: 3.83531688D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total MP2 energy: -8.0057437878
Total CC2 energy: -8.0059045067
+--------------------------------------------+
! 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 0.1330203045 3.6196666135
2 0.2454582954 6.6792599827
3 0.2779487081 7.5633690874
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.872884202170379
@@ 1 2 -7.760446211306078
@@ 1 3 -7.727955798549178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7405 %
Double Excitation Contribution : 4.2595 %
||T1||/||T2|| : 4.7410
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 | | 0.943329 |
| 1 1 | 3 1 | 3 | | 0.221326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.105760 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130524 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078804 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.063934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2535 %
Double Excitation Contribution : 2.7465 %
||T1||/||T2|| : 5.9507
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 | | 0.965782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.053949 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118859 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.043665 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.049003 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.054632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.033145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4282 %
Double Excitation Contribution : 4.5718 %
||T1||/||T2|| : 4.5687
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 | | -0.238910 |
| 1 1 | 3 1 | 3 | | 0.934177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118009 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.124631 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083079 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
--------------------------
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 0.1117084052 3.0397403336
2 0.2099598014 5.7132968243
3 0.2781956659 7.5700891507
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894196101466063
@@ 1 2 -7.795944705282160
@@ 1 3 -7.727708840758197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4903 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5097 %
||T1||/||T2|| : 13.9714
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 | | 0.898033 |
| 1 1 | 2 1 | 2 | | -0.342747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042742 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037547 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.032945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3730 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6270 %
||T1||/||T2|| : 12.5896
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 | | 0.322200 |
| 1 1 | 2 1 | 2 | | 0.882813 |
| 1 1 | 3 1 | 3 | | 0.269434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.060023 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021092 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020415 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9538 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0462 %
||T1||/||T2|| : 9.7253
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 | | -0.253210 |
| 1 1 | 3 1 | 3 | | 0.940232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039585 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042139 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.059176 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042685 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020457
*******************************************************************************
--------------------------
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 0.1701124805 4.6289960660
2 0.2753505954 7.4926708427
3 0.4420609661 12.0290907927
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835792026164285
@@ 2 2 -7.730553911316441
@@ 2 3 -7.563843540575879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution : 4.9456 %
||T1||/||T2|| : 4.3841
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 | | 0.915391 |
| 2 1 | 2 1 | 2 | | -0.330745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107629 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129288 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088272 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067943 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5806 %
Double Excitation Contribution : 4.4194 %
||T1||/||T2|| : 4.6505
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 | | 0.335202 |
| 2 1 | 2 1 | 2 | | 0.916605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065133 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.095640 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.104694 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.100037 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3955 %
Double Excitation Contribution : 3.6045 %
||T1||/||T2|| : 5.1714
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 | | 0.979176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058320 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.048517 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.068793 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.088145 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.087127 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037971
*******************************************************************************
--------------------------
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 0.1548084997 4.2125535645
2 0.2673717231 7.2755546847
3 0.3975738117 10.8185337409
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851096006967057
@@ 2 2 -7.738532783554355
@@ 2 3 -7.608330695010959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6426 %
||T1||/||T2|| : 12.4347
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 | | 0.884815 |
| 2 1 | 2 1 | 2 | | -0.420825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034522 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048948 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031377 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1147 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8853 %
||T1||/||T2|| : 10.5809
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 | | 0.442530 |
| 2 1 | 2 1 | 2 | | 0.874122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037899 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020863 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037068 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.047604 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.032697 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3261 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6739 %
||T1||/||T2|| : 12.1403
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 | | -0.230387 |
| 2 1 | 3 1 | 3 | | -0.965187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021957 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019233 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038065 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042240 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031504 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016418
*******************************************************************************
--------------------------
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 0.1701124805 4.6289960660
2 0.2753505954 7.4926708427
3 0.4420609661 12.0290907927
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835792026164284
@@ 3 2 -7.730553911316441
@@ 3 3 -7.563843540575879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution : 4.9456 %
||T1||/||T2|| : 4.3841
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 | | 0.915391 |
| 3 1 | 2 1 | 2 | | -0.330745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.107629 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.129288 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088272 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067943 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5806 %
Double Excitation Contribution : 4.4194 %
||T1||/||T2|| : 4.6505
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 | | 0.335202 |
| 3 1 | 2 1 | 2 | | 0.916605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.065133 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.095640 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.104694 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.100037 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.068351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3955 %
Double Excitation Contribution : 3.6045 %
||T1||/||T2|| : 5.1714
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 | | 0.979176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058320 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.048517 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.068793 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.088145 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.087127 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037971
*******************************************************************************
--------------------------
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 0.1548084997 4.2125535645
2 0.2673717231 7.2755546847
3 0.3975738117 10.8185337409
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851096006967058
@@ 3 2 -7.738532783554355
@@ 3 3 -7.608330695010959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6426 %
||T1||/||T2|| : 12.4347
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 | | 0.884815 |
| 3 1 | 2 1 | 2 | | -0.420825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.034522 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048948 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031377 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.016032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1147 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8853 %
||T1||/||T2|| : 10.5809
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 | | 0.442530 |
| 3 1 | 2 1 | 2 | | 0.874122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037899 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020863 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.037068 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.047604 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.032697 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3261 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6739 %
||T1||/||T2|| : 12.1403
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 | | -0.230387 |
| 3 1 | 3 1 | 3 | | -0.965187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021957 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019233 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038065 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042240 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031504 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016418
*******************************************************************************
--------------------------
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 0.4292565599 11.6806651747
2 0.6743800939 18.3508158382
3 0.8081226948 21.9901371361
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.576647946821978
@@ 4 2 -7.331524412791453
@@ 4 3 -7.197781811905702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8156 %
Double Excitation Contribution : 5.1844 %
||T1||/||T2|| : 4.2765
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 | | 0.973733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059052 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.045625 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051207 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.099209 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.110644 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.106500 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.973733
Printed all double excitations greater than 0.045539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2957 %
Double Excitation Contribution : 99.7043 %
||T1||/||T2|| : 0.0545
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 | | 0.054378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010876
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9901 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 | -0.707088 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707125 |
+=============================================================================+
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 0.4290596621 11.6753073145
2 0.6735730110 18.3288539945
3 0.8081230682 21.9901472981
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.576844844569012
@@ 4 2 -7.332331495720964
@@ 4 3 -7.197781438457154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7100 %
||T1||/||T2|| : 11.8253
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 | | 0.996443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.040061 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.049907 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.040715 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.996443
Printed all double excitations greater than 0.016853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3289 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 : 21.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0019
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 | | 0.001932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000386
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0059045066726036
Iter. 1: Coupled cluster CCSD energy : -8.0115436515444642
Iter. 2: Coupled cluster CCSD energy : -8.0139435351015500
Iter. 3: Coupled cluster CCSD energy : -8.0141246139670521
Iter. 4: Coupled cluster CCSD energy : -8.0142251512714662
Iter. 5: Coupled cluster CCSD energy : -8.0142138805169836
Iter. 6: Coupled cluster CCSD energy : -8.0142143460066659
Iter. 7: Coupled cluster CCSD energy : -8.0142175188570359
Iter. 8: Coupled cluster CCSD energy : -8.0142182043396488
Iter. 9: Coupled cluster CCSD energy : -8.0142181334197264
Iter. 10: Coupled cluster CCSD energy : -8.0142181100807903
Iter. 11: Coupled cluster CCSD energy : -8.0142181156847823
CCSD energy converged to within 0.10D-07 is -8.014218115685
Final 2-norm of the CC vector function: 5.02371905D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0059045067
Total CCSD energy: -8.0142181157
+--------------------------------------------+
! 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 0.1232766965 3.3545295526
2 0.2359170204 6.4196286839
3 0.2705836838 7.3629565821
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890941419186275
@@ 1 2 -7.778301095280719
@@ 1 3 -7.743634431837859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0126 %
Double Excitation Contribution : 9.9874 %
||T1||/||T2|| : 3.0021
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 | | 0.910803 |
| 1 1 | 3 1 | 3 | | 0.220533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5120 %
Double Excitation Contribution : 7.4880 %
||T1||/||T2|| : 3.5149
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 | | 0.935777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6825 %
Double Excitation Contribution : 9.3175 %
||T1||/||T2|| : 3.1197
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 | | -0.247813 |
| 1 1 | 3 1 | 3 | | 0.904187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.190455
Printed all double excitations greater than 0.061049
--------------------------
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 0.1087552666 2.9593813444
2 0.2072027881 5.6382746757
3 0.2701939810 7.3523522279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905462849083126
@@ 1 2 -7.807015327609952
@@ 1 3 -7.744024134694476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3144 %
||T1||/||T2|| : 8.6649
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 | | 0.906650 |
| 1 1 | 2 1 | 2 | | -0.312126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5366 %
||T1||/||T2|| : 8.0050
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 | | 0.260704 |
| 1 1 | 2 1 | 2 | | 0.898893 |
| 1 1 | 3 1 | 3 | | 0.266772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4828 %
||T1||/||T2|| : 6.2672
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 | | -0.260758 |
| 1 1 | 3 1 | 3 | | 0.930425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
*******************************************************************************
--------------------------
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 0.1603229500 4.3626093898
2 0.2659409960 7.2366226198
3 0.4309306863 11.7262204726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853895165697737
@@ 2 2 -7.748277119668705
@@ 2 3 -7.583287429391088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 2 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 2 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
*******************************************************************************
--------------------------
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 0.1482246305 4.0333973693
2 0.2597633426 7.0685201199
3 0.3907039654 10.6315957153
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.865993485206040
@@ 2 2 -7.754454773055969
@@ 2 3 -7.623514150268753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 2 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 2 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 2 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
*******************************************************************************
--------------------------
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 0.1603229500 4.3626093898
2 0.2659409960 7.2366226198
3 0.4309306863 11.7262204726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853895165697738
@@ 3 2 -7.748277119668708
@@ 3 3 -7.583287429391088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 3 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 3 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
*******************************************************************************
--------------------------
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 0.1482246305 4.0333973693
2 0.2597633426 7.0685201199
3 0.3907039654 10.6315957153
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.865993485206040
@@ 3 2 -7.754454773055969
@@ 3 3 -7.623514150268754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 3 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 3 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 3 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
*******************************************************************************
--------------------------
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 0.4174399188 11.3591180147
2 0.5754889070 15.6598497571
3 0.6685922138 18.1933196094
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596778196897959
@@ 4 2 -7.438729208678676
@@ 4 3 -7.345625901888390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8336 %
Double Excitation Contribution : 11.1664 %
||T1||/||T2|| : 2.8205
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 | | 0.942516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.942516
Printed all double excitations greater than 0.066832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | -0.070766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.014153
Printed all double excitations greater than 0.199499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1933 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 | -0.631153 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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 0.4179665964 11.3734496404
2 0.5625131931 15.3067626203
3 0.6734947254 18.3267237351
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596251519326104
@@ 4 2 -7.451704922597641
@@ 4 3 -7.340723390325522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4493 %
||T1||/||T2|| : 6.3110
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 | | 0.987678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3068 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 | 0.633588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
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 : 18.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1333 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8667 %
||T1||/||T2|| : 0.0365
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 | | -0.036508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.007302
Printed all double excitations greater than 0.199867
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 : -8.0142181156847823
Iter. 1: Coupled cluster CC3 energy : -8.0142181226345031
CC3 energy converged to within 0.10D-07 is -8.014218122635
Final 2-norm of the CC vector function: 1.63378870D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0142181157
Total CC3 energy: -8.0142181226
+--------------------------------------------+
! 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= 0.270584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232767139 3.3545300272
2 0.2359170252 6.4196288157
3 0.2705836926 7.3629568190
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890941408692760
@@ 1 2 -7.778301097387277
@@ 1 3 -7.743634430080386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0126 %
Double Excitation Contribution : 9.9874 %
||T1||/||T2|| : 3.0021
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 | | 0.910803 |
| 1 1 | 3 1 | 3 | | 0.220533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5120 %
Double Excitation Contribution : 7.4880 %
||T1||/||T2|| : 3.5149
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 | | 0.935777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6825 %
Double Excitation Contribution : 9.3175 %
||T1||/||T2|| : 3.1197
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 | | -0.247813 |
| 1 1 | 3 1 | 3 | | 0.904187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.190455
Printed all double excitations greater than 0.061049
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= 0.270584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123277 3.354530
2 0.235917 6.419629
3 0.270584 7.362957
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 -7.743634430080386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0126 %
Double Excitation Contribution : 9.9874 %
||T1||/||T2|| : 3.0021
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 | | 0.910803 |
| 1 1 | 3 1 | 3 | | 0.220533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5120 %
Double Excitation Contribution : 7.4880 %
||T1||/||T2|| : 3.5149
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 | | 0.935777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6825 %
Double Excitation Contribution : 9.3175 %
||T1||/||T2|| : 3.1197
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 | | -0.247813 |
| 1 1 | 3 1 | 3 | | 0.904187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.136648 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.171540 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.142561 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.190455
Printed all double excitations greater than 0.061049
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= 0.235917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123277 3.354530
2 0.235917 6.419629
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 -7.778301097387277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0126 %
Double Excitation Contribution : 9.9874 %
||T1||/||T2|| : 3.0021
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 | | 0.910803 |
| 1 1 | 3 1 | 3 | | 0.220533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5120 %
Double Excitation Contribution : 7.4880 %
||T1||/||T2|| : 3.5149
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 | | 0.935777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.098922 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.176436 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.106573 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.116733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054729
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123277 3.354530
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 -7.890941408692760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0126 %
Double Excitation Contribution : 9.9874 %
||T1||/||T2|| : 3.0021
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 | | 0.910803 |
| 1 1 | 3 1 | 3 | | 0.220533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.131027 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.192576 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.146402 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.189750
Printed all double excitations greater than 0.063206
--------------------------
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= 0.270194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1087552707 2.9593814554
2 0.2072028031 5.6382750858
3 0.2701939930 7.3523525556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905462851951429
@@ 1 2 -7.807015319488295
@@ 1 3 -7.744024129602465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3144 %
||T1||/||T2|| : 8.6649
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 | | 0.906650 |
| 1 1 | 2 1 | 2 | | -0.312126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5366 %
||T1||/||T2|| : 8.0050
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 | | 0.260705 |
| 1 1 | 2 1 | 2 | | 0.898893 |
| 1 1 | 3 1 | 3 | | 0.266772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4828 %
||T1||/||T2|| : 6.2672
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 | | -0.260758 |
| 1 1 | 3 1 | 3 | | 0.930425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
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= 0.270194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108755 2.959381
2 0.207203 5.638275
3 0.270194 7.352353
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 -7.744024129602465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3144 %
||T1||/||T2|| : 8.6649
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 | | 0.906650 |
| 1 1 | 2 1 | 2 | | -0.312126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5366 %
||T1||/||T2|| : 8.0050
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 | | 0.260705 |
| 1 1 | 2 1 | 2 | | 0.898893 |
| 1 1 | 3 1 | 3 | | 0.266772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5172 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4828 %
||T1||/||T2|| : 6.2672
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 | | -0.260758 |
| 1 1 | 3 1 | 3 | | 0.930425 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042416 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.063261 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.088104 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.072768 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
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= 0.207203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108755 2.959381
2 0.207203 5.638275
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 -7.807015319488294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3144 %
||T1||/||T2|| : 8.6649
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 | | 0.906650 |
| 1 1 | 2 1 | 2 | | -0.312126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5366 %
||T1||/||T2|| : 8.0050
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 | | 0.260705 |
| 1 1 | 2 1 | 2 | | 0.898893 |
| 1 1 | 3 1 | 3 | | 0.266772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.085577 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.030437 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.025470 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.042166 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108755 2.959381
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 -7.905462851951429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6856 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3144 %
||T1||/||T2|| : 8.6649
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 | | 0.906650 |
| 1 1 | 2 1 | 2 | | -0.312126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063129 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060136 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
*******************************************************************************
--------------------------
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= 0.430931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603229590 4.3626096341
2 0.2659410051 7.2366228668
3 0.4309306953 11.7262207189
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.853895163669145
@@ 2 2 -7.748277117541909
@@ 2 3 -7.583287427287861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 2 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 2 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
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= 0.430931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
2 0.265941 7.236623
3 0.430931 11.726221
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 -7.583287427287861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 2 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 2 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
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= 0.265941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
2 0.265941 7.236623
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 -7.748277117541909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 2 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 2 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
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 -7.853895163669145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 2 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
*******************************************************************************
--------------------------
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= 0.390704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482246414 4.0333976653
2 0.2597633539 7.0685204275
3 0.3907039776 10.6315960479
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.865993481278568
@@ 2 2 -7.754454768701216
@@ 2 3 -7.623514144994753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 2 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 2 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 2 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
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= 0.390704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
2 0.259763 7.068520
3 0.390704 10.631596
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 -7.623514144994753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 2 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 2 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 2 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
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= 0.259763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
2 0.259763 7.068520
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 -7.754454768701216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 2 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 2 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
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 -7.865993481278568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 2 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
*******************************************************************************
--------------------------
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= 0.430931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603229590 4.3626096341
2 0.2659410051 7.2366228668
3 0.4309306953 11.7262207189
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.853895163669145
@@ 3 2 -7.748277117541909
@@ 3 3 -7.583287427287861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 3 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 3 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
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= 0.430931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
2 0.265941 7.236623
3 0.430931 11.726221
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 -7.583287427287861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 3 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 3 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.945364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.123850 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.167774 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.166529 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
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= 0.265941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
2 0.265941 7.236623
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 -7.748277117541909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 3 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1230 %
Double Excitation Contribution : 9.8770 %
||T1||/||T2|| : 3.0207
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 | | 0.356707 |
| 3 1 | 2 1 | 2 | | 0.877604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076927 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133377 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.158938 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.157488 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.189866
Printed all double excitations greater than 0.062855
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160323 4.362610
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 -7.853895163669145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5125 %
Double Excitation Contribution : 10.4875 %
||T1||/||T2|| : 2.9215
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 | | 0.879608 |
| 3 1 | 2 1 | 2 | | -0.342578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.132919 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175013 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.139861 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.130009 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.067722 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.075959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189222
Printed all double excitations greater than 0.064769
*******************************************************************************
--------------------------
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= 0.390704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482246414 4.0333976653
2 0.2597633539 7.0685204275
3 0.3907039776 10.6315960479
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.865993481278568
@@ 3 2 -7.754454768701216
@@ 3 3 -7.623514144994753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 3 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 3 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 3 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
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= 0.390704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
2 0.259763 7.068520
3 0.390704 10.631596
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 -7.623514144994753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 3 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 3 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9418 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0582 %
||T1||/||T2|| : 6.8983
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 | | -0.200512 |
| 3 1 | 3 1 | 3 | | -0.965759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031294 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030005 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.066602 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.076018 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.059553 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028693
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= 0.259763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
2 0.259763 7.068520
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 -7.754454768701216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 3 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3114 %
||T1||/||T2|| : 6.5011
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 | | 0.439551 |
| 3 1 | 2 1 | 2 | | 0.870271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031807 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045981 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031305 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034616 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.059727 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.078568 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.063603 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.058776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148225 4.033398
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 -7.865993481278568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0104 %
||T1||/||T2|| : 6.9816
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 | | 0.879606 |
| 3 1 | 2 1 | 2 | | -0.420379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.057250 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077846 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.060271 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.060033 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030756 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
*******************************************************************************
--------------------------
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= 0.668592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4174399276 11.3591182540
2 0.5754889142 15.6598499524
3 0.6685922207 18.1933197985
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596778195052168
@@ 4 2 -7.438729208451413
@@ 4 3 -7.345625901888380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8336 %
Double Excitation Contribution : 11.1664 %
||T1||/||T2|| : 2.8205
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 | | 0.942516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.942516
Printed all double excitations greater than 0.066832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | -0.070766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.014153
Printed all double excitations greater than 0.199499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1933 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 | -0.631153 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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= 0.668592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417440 11.359118
2 0.575489 15.659850
3 0.668592 18.193320
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 -7.345625901888380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8336 %
Double Excitation Contribution : 11.1664 %
||T1||/||T2|| : 2.8205
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 | | 0.942516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.942516
Printed all double excitations greater than 0.066832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | -0.070766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.070766
Printed all double excitations greater than 0.199499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1933 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 | -0.631153 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.301237 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631157 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.301232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
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= 0.575489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417440 11.359118
2 0.575489 15.659850
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 -7.438729208451414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8336 %
Double Excitation Contribution : 11.1664 %
||T1||/||T2|| : 2.8205
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 | | 0.942516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.942516
Printed all double excitations greater than 0.066832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | -0.070766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.631569 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.411538 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266198 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.411538 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.070766
Printed all double excitations greater than 0.199499
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417440 11.359118
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 -7.596778195052168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8336 %
Double Excitation Contribution : 11.1664 %
||T1||/||T2|| : 2.8205
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 | | 0.942516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.132470 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.170650 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.151048 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.133330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.942516
Printed all double excitations greater than 0.066832
*******************************************************************************
--------------------------
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= 0.673495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4179666085 11.3734499711
2 0.5625132000 15.3067628094
3 0.6734947323 18.3267239246
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.596251514124514
@@ 4 2 -7.451704922597632
@@ 4 3 -7.340723390313997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4493 %
||T1||/||T2|| : 6.3110
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 | | 0.987678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3068 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 | 0.633588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
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 : 18.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1333 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8667 %
||T1||/||T2|| : 0.0365
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 | | -0.036508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.007302
Printed all double excitations greater than 0.199867
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= 0.673495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417967 11.373450
2 0.562513 15.306763
3 0.673495 18.326724
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 -7.340723390313997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4493 %
||T1||/||T2|| : 6.3110
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 | | 0.987678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3068 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 | 0.633588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
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 : 18.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1333 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8667 %
||T1||/||T2|| : 0.0365
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 | | -0.036508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.629332 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.298491 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.629342 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.298481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.007302
Printed all double excitations greater than 0.199867
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= 0.562513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417967 11.373450
2 0.562513 15.306763
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 -7.451704922597632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4493 %
||T1||/||T2|| : 6.3110
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 | | 0.987678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3068 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 | 0.633588 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.417575 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283436 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.417571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
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= 0.417967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417967 11.373450
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 -7.596251514124515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4493 %
||T1||/||T2|| : 6.3110
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 | | 0.987678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.070390 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.090029 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.078660 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031300
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9831141000
Total MP2 energy: -8.0057437878
Total CC2 energy: -8.0059045067
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1330203 | 3.61967 | 29194.582 | 95.74 |
| ^1A1 | 2 | 0.2454583 | 6.67926 | 53871.868 | 97.25 |
| ^1A1 | 3 | 0.2779487 | 7.56337 | 61002.690 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1117084 | 3.03974 | 24517.161 | 99.49 |
| ^3A1 | 2 | 0.2099598 | 5.71330 | 46080.850 | 99.37 |
| ^3A1 | 3 | 0.2781957 | 7.57009 | 61056.891 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1701125 | 4.62900 | 37335.374 | 95.05 |
| ^1B1 | 2 | 0.2753506 | 7.49267 | 60432.470 | 95.58 |
| ^1B1 | 3 | 0.4420610 | 12.02909 | 97021.167 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1548085 | 4.21255 | 33976.538 | 99.36 |
| ^3B1 | 2 | 0.2673717 | 7.27555 | 58681.310 | 99.11 |
| ^3B1 | 3 | 0.3975738 | 10.81853 | 87257.365 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1701125 | 4.62900 | 37335.374 | 95.05 |
| ^1B2 | 2 | 0.2753506 | 7.49267 | 60432.470 | 95.58 |
| ^1B2 | 3 | 0.4420610 | 12.02909 | 97021.167 | 96.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1548085 | 4.21255 | 33976.538 | 99.36 |
| ^3B2 | 2 | 0.2673717 | 7.27555 | 58681.310 | 99.11 |
| ^3B2 | 3 | 0.3975738 | 10.81853 | 87257.365 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4292566 | 11.68067 | 94210.924 | 94.82 |
| ^1A2 | 2 | 0.6743801 | 18.35082 | 148009.321 | 0.30 |
| ^1A2 | 3 | 0.8081227 | 21.99014 | 177362.429 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4290597 | 11.67531 | 94167.710 | 99.29 |
| ^3A2 | 2 | 0.6735730 | 18.32885 | 147832.187 | 0.00 |
| ^3A2 | 3 | 0.8081231 | 21.99015 | 177362.511 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8728842022
2 ^1A1 -7.7604462113
3 ^1A1 -7.7279557985
1 ^3A1 -7.8941961015
2 ^3A1 -7.7959447053
3 ^3A1 -7.7277088408
1 ^1B1 -7.8357920262
2 ^1B1 -7.7305539113
3 ^1B1 -7.5638435406
1 ^3B1 -7.8510960070
2 ^3B1 -7.7385327836
3 ^3B1 -7.6083306950
1 ^1B2 -7.8357920262
2 ^1B2 -7.7305539113
3 ^1B2 -7.5638435406
1 ^3B2 -7.8510960070
2 ^3B2 -7.7385327836
3 ^3B2 -7.6083306950
1 ^1A2 -7.5766479468
2 ^1A2 -7.3315244128
3 ^1A2 -7.1977818119
1 ^3A2 -7.5768448446
2 ^3A2 -7.3323314957
3 ^3A2 -7.1977814385
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0059045067
Total CCSD energy: -8.0142181157
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1232767 | 3.35453 | 27056.107 | 90.01 |
| ^1A1 | 2 | 0.2359170 | 6.41963 | 51777.801 | 92.51 |
| ^1A1 | 3 | 0.2705837 | 7.36296 | 59386.254 | 90.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1087553 | 2.95938 | 23869.022 | 98.69 |
| ^3A1 | 2 | 0.2072028 | 5.63827 | 45475.755 | 98.46 |
| ^3A1 | 3 | 0.2701940 | 7.35235 | 59300.724 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1603229 | 4.36261 | 35186.820 | 89.51 |
| ^1B1 | 2 | 0.2659410 | 7.23662 | 58367.302 | 90.12 |
| ^1B1 | 3 | 0.4309307 | 11.72622 | 94578.353 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1482246 | 4.03340 | 32531.546 | 97.99 |
| ^3B1 | 2 | 0.2597633 | 7.06852 | 57011.463 | 97.69 |
| ^3B1 | 3 | 0.3907040 | 10.63160 | 85749.608 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1603229 | 4.36261 | 35186.820 | 89.51 |
| ^1B2 | 2 | 0.2659410 | 7.23662 | 58367.302 | 90.12 |
| ^1B2 | 3 | 0.4309307 | 11.72622 | 94578.353 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1482246 | 4.03340 | 32531.546 | 97.99 |
| ^3B2 | 2 | 0.2597633 | 7.06852 | 57011.463 | 97.69 |
| ^3B2 | 3 | 0.3907040 | 10.63160 | 85749.608 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4174399 | 11.35912 | 91617.471 | 88.83 |
| ^1A2 | 2 | 0.5754889 | 15.65985 | 126305.215 | 0.50 |
| ^1A2 | 3 | 0.6685922 | 18.19332 | 146739.028 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4179666 | 11.37345 | 91733.064 | 97.55 |
| ^3A2 | 2 | 0.5625132 | 15.30676 | 123457.375 | 0.00 |
| ^3A2 | 3 | 0.6734947 | 18.32672 | 147815.005 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8909414192
2 ^1A1 -7.7783010953
3 ^1A1 -7.7436344318
1 ^3A1 -7.9054628491
2 ^3A1 -7.8070153276
3 ^3A1 -7.7440241347
1 ^1B1 -7.8538951657
2 ^1B1 -7.7482771197
3 ^1B1 -7.5832874294
1 ^3B1 -7.8659934852
2 ^3B1 -7.7544547731
3 ^3B1 -7.6235141503
1 ^1B2 -7.8538951657
2 ^1B2 -7.7482771197
3 ^1B2 -7.5832874294
1 ^3B2 -7.8659934852
2 ^3B2 -7.7544547731
3 ^3B2 -7.6235141503
1 ^1A2 -7.5967781969
2 ^1A2 -7.4387292087
3 ^1A2 -7.3456259019
1 ^3A2 -7.5962515193
2 ^3A2 -7.4517049226
3 ^3A2 -7.3407233903
Total SCF energy: -7.9831141000
Total RSTAR energy: -8.0142181157
Total CC3 energy: -8.0142181226
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1232767 | 3.35453 | 27056.111 | 90.01 |
| ^1A1 | 2 | 0.2359170 | 6.41963 | 51777.802 | 92.51 |
| ^1A1 | 3 | 0.2705837 | 7.36296 | 59386.256 | 90.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1087553 | 2.95938 | 23869.023 | 98.69 |
| ^3A1 | 2 | 0.2072028 | 5.63828 | 45475.758 | 98.46 |
| ^3A1 | 3 | 0.2701940 | 7.35235 | 59300.726 | 97.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1603230 | 4.36261 | 35186.822 | 89.51 |
| ^1B1 | 2 | 0.2659410 | 7.23662 | 58367.304 | 90.12 |
| ^1B1 | 3 | 0.4309307 | 11.72622 | 94578.355 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1482246 | 4.03340 | 32531.548 | 97.99 |
| ^3B1 | 2 | 0.2597634 | 7.06852 | 57011.466 | 97.69 |
| ^3B1 | 3 | 0.3907040 | 10.63160 | 85749.611 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1603230 | 4.36261 | 35186.822 | 89.51 |
| ^1B2 | 2 | 0.2659410 | 7.23662 | 58367.304 | 90.12 |
| ^1B2 | 3 | 0.4309307 | 11.72622 | 94578.355 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1482246 | 4.03340 | 32531.548 | 97.99 |
| ^3B2 | 2 | 0.2597634 | 7.06852 | 57011.466 | 97.69 |
| ^3B2 | 3 | 0.3907040 | 10.63160 | 85749.611 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4174399 | 11.35912 | 91617.473 | 88.83 |
| ^1A2 | 2 | 0.5754889 | 15.65985 | 126305.216 | 0.50 |
| ^1A2 | 3 | 0.6685922 | 18.19332 | 146739.030 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4179666 | 11.37345 | 91733.066 | 97.55 |
| ^3A2 | 2 | 0.5625132 | 15.30676 | 123457.376 | 0.00 |
| ^3A2 | 3 | 0.6734947 | 18.32672 | 147815.007 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8909414087
2 ^1A1 -7.7783010974
3 ^1A1 -7.7436344301
1 ^3A1 -7.9054628520
2 ^3A1 -7.8070153195
3 ^3A1 -7.7440241296
1 ^1B1 -7.8538951637
2 ^1B1 -7.7482771175
3 ^1B1 -7.5832874273
1 ^3B1 -7.8659934813
2 ^3B1 -7.7544547687
3 ^3B1 -7.6235141450
1 ^1B2 -7.8538951637
2 ^1B2 -7.7482771175
3 ^1B2 -7.5832874273
1 ^3B2 -7.8659934813
2 ^3B2 -7.7544547687
3 ^3B2 -7.6235141450
1 ^1A2 -7.5967781951
2 ^1A2 -7.4387292085
3 ^1A2 -7.3456259019
1 ^3A2 -7.5962515141
2 ^3A2 -7.4517049226
3 ^3A2 -7.3407233903
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116.166 16.920
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.97 seconds
Date and time (Linux) : Wed Oct 9 17:22:08 2019
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink