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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:44 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.36425155 Isotope 1
1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.075351 0.000000 1.000000 0.000000
IC 2.075351 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 243514.95 MHz ( 8.122785 cm-1)
@ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098
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
-2.484879 -0.581161 -0.168838 -0.069122
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 17:21:44 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -7.94230750921 5.52D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.964779
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97943469638 1.44D-01 -3.71D-02 2 0 0 0
Virial theorem: -V/T = 1.991491
@ MULPOP Li 0.28; H -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98263619247 2.41D-02 -3.20D-03 2 0 0 0
Virial theorem: -V/T = 1.997320
@ MULPOP Li 0.13; H -0.13;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98279329099 2.84D-03 -1.57D-04 2 0 0 0
Virial theorem: -V/T = 1.997857
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 5 -7.98279644854 5.59D-04 -3.16D-06 2 0 0 0
Virial theorem: -V/T = 1.997818
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 6 -7.98279665567 1.66D-04 -2.07D-07 2 0 0 0
Virial theorem: -V/T = 1.997810
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 7 -7.98279667370 1.32D-05 -1.80D-08 2 0 0 0
Virial theorem: -V/T = 1.997804
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 8 -7.98279667377 1.57D-06 -6.96D-11 2 0 0 0
Virial theorem: -V/T = 1.997804
@ MULPOP Li 0.09; H -0.09;
-----------------------------------------------------------------------------
@ 9 -7.98279667377 2.94D-07 -8.51D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982796673767 2.94D-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 -2.44589446 -0.30373734 0.00282335 0.09991667 0.15086203
0.29274702 0.36849591 0.62522487 0.72784783 0.93400082
2.02787499
2 B1 0.04328749 0.17994004 0.36415046 1.79371637
3 B2 0.04328749 0.17994004 0.36415046 1.79371637
4 A2 0.36849591
E(LUMO) : 0.00282335 au (symmetry 1)
- E(HOMO) : -0.30373734 au (symmetry 1)
------------------------------------------
gap : 0.30656069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.019 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982796673767
@ Nuclear repulsion: 1.034482758621
@ Electronic energy: -9.017279432387
@ Final gradient norm: 0.000000293541
Date and time (Linux) : Wed Oct 9 17:21:44 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9979 -0.0252 0.1260 -0.0124 -0.3769 -0.2731 0.0000
2 Li :s -0.0024 0.3230 0.0707 0.0192 -1.2582 -0.8067 0.0000
3 Li :s -0.0038 0.1051 -0.8266 0.7245 1.6151 0.4365 -0.0000
4 Li :pz -0.0152 0.2933 0.1931 -0.3325 0.8050 -0.7464 -0.0000
5 Li :pz 0.0029 0.0022 0.4944 1.1008 -0.3203 0.2571 -0.0000
6 Li :dxx -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 -0.5000
7 Li :dyy -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 0.5000
8 Li :dzz -0.0047 0.0299 -0.0283 0.0224 -0.0726 0.3515 -0.0000
9 H :s 0.0073 0.6803 0.1159 -0.1624 0.0362 0.1695 0.0000
10 H :s 0.0111 -0.1180 0.0493 -0.4876 -0.3626 0.3774 -0.0000
11 H :pz -0.0014 -0.0139 -0.0014 0.0068 0.0159 0.0070 -0.0000
Orbital 8 9 10 11
1 Li :s -1.2094 -0.6255 -0.1620 -0.9665
2 Li :s -3.0284 -3.1040 -0.9834 -2.6461
3 Li :s -0.0081 -0.4670 0.1895 0.0275
4 Li :pz -2.5658 0.5597 -0.3800 -1.5687
5 Li :pz 0.0061 -0.0685 0.2993 0.1447
6 Li :dxx 0.5773 0.9246 0.3668 0.5020
7 Li :dyy 0.5773 0.9246 0.3668 0.5020
8 Li :dzz -0.7986 1.2594 -0.0346 -0.1117
9 H :s -0.1704 -0.4571 2.4125 -0.0616
10 H :s 4.1833 -0.2905 -2.2079 2.2296
11 H :pz -0.0087 0.0196 -0.0324 -1.1987
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0768 -1.2697 0.1525 -0.2153
2 Li :px 0.9483 0.8628 -0.0526 0.0641
3 Li :dxz -0.0523 0.1180 0.9939 -0.3110
4 H :px 0.0080 -0.0105 -0.0061 1.0631
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0768 -1.2697 0.1525 -0.2153
2 Li :py 0.9483 0.8628 -0.0526 0.0641
3 Li :dyz -0.0523 0.1180 0.9939 -0.3110
4 H :py 0.0080 -0.0105 -0.0061 1.0631
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 17:21:44 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4459
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 : -8.0056426879503384
Iter. 1: Coupled cluster CC2 energy : -8.0056408533120305
Iter. 2: Coupled cluster CC2 energy : -8.0057553442883993
Iter. 3: Coupled cluster CC2 energy : -8.0057686460841584
Iter. 4: Coupled cluster CC2 energy : -8.0057661182384017
Iter. 5: Coupled cluster CC2 energy : -8.0057662945470316
Iter. 6: Coupled cluster CC2 energy : -8.0057663007836428
CC2 energy converged to within 0.10D-07 is -8.005766300784
Final 2-norm of the CC vector function: 7.50281949D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total MP2 energy: -8.0056426880
Total CC2 energy: -8.0057663008
+--------------------------------------------+
! 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 0.1409331158 3.8349851617
2 0.2499426498 6.8012854754
3 0.2841254953 7.7314480161
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.864833184992106
@@ 1 2 -7.755823650936868
@@ 1 3 -7.721640805495595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0433 %
Double Excitation Contribution : 3.9567 %
||T1||/||T2|| : 4.9268
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 | | 0.939928 |
| 1 1 | 3 1 | 3 | | 0.242182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097633 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123730 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079041 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2789 %
Double Excitation Contribution : 2.7211 %
||T1||/||T2|| : 5.9791
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 | | 0.968494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051896 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118428 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.037642 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051029 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7435 %
Double Excitation Contribution : 4.2565 %
||T1||/||T2|| : 4.7428
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 | | -0.257142 |
| 1 1 | 3 1 | 3 | | 0.932568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.107971 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.118798 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083135 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041262
--------------------------
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 0.1208389059 3.2881938965
2 0.2165826115 5.8935126559
3 0.2844853840 7.7412410866
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884927394864714
@@ 1 2 -7.789183689240415
@@ 1 3 -7.721280916765304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4981 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5019 %
||T1||/||T2|| : 14.0792
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 | | 0.897725 |
| 1 1 | 2 1 | 2 | | -0.336834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041437 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037384 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6032 %
||T1||/||T2|| : 12.8369
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 | | 0.311298 |
| 1 1 | 2 1 | 2 | | 0.899640 |
| 1 1 | 3 1 | 3 | | 0.238721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.057131 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019162 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023103 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9873 %
||T1||/||T2|| : 10.0143
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 | | -0.265788 |
| 1 1 | 3 1 | 3 | | 0.944397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037193 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040636 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056387 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042298 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019873
*******************************************************************************
--------------------------
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 0.1780634726 4.8453535657
2 0.2833527764 7.7104212666
3 0.4495327957 12.2324096176
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.827702828220939
@@ 2 2 -7.722413524345695
@@ 2 3 -7.556233505127718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution : 4.6467 %
||T1||/||T2|| : 4.5300
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 | | 0.912822 |
| 2 1 | 2 1 | 2 | | -0.342585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100833 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124867 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086914 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067863 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.048473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8871 %
Double Excitation Contribution : 4.1129 %
||T1||/||T2|| : 4.8284
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 | | 0.345398 |
| 2 1 | 2 1 | 2 | | 0.914895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067307 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.088046 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.097196 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.096572 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7314 %
Double Excitation Contribution : 3.2686 %
||T1||/||T2|| : 5.4401
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 | | 0.981325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051580 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045327 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.062792 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.085312 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.080315 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036158
*******************************************************************************
--------------------------
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 0.1604450265 4.3659312614
2 0.2729448360 7.4272068014
3 0.4033038712 10.9744565926
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845321274257316
@@ 2 2 -7.732821464751711
@@ 2 3 -7.602462429584514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4093 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5907 %
||T1||/||T2|| : 12.9722
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 | | 0.868951 |
| 2 1 | 2 1 | 2 | | -0.450011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031587 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046378 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030363 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8414 %
||T1||/||T2|| : 10.8561
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 | | 0.473552 |
| 2 1 | 2 1 | 2 | | 0.856240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038999 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022847 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019918 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.033598 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.044684 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.030526 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3689 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6311 %
||T1||/||T2|| : 12.5479
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 | | -0.244471 |
| 2 1 | 3 1 | 3 | | -0.962169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021572 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019284 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035785 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040594 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031143 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015889
*******************************************************************************
--------------------------
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 0.1780634726 4.8453535657
2 0.2833527764 7.7104212666
3 0.4495327957 12.2324096176
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.827702828220938
@@ 3 2 -7.722413524345695
@@ 3 3 -7.556233505127719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution : 4.6467 %
||T1||/||T2|| : 4.5300
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 | | 0.912822 |
| 3 1 | 2 1 | 2 | | -0.342585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100833 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124867 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086914 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067863 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.048473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8871 %
Double Excitation Contribution : 4.1129 %
||T1||/||T2|| : 4.8284
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 | | 0.345398 |
| 3 1 | 2 1 | 2 | | 0.914895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067307 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.088046 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.097196 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.096572 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7314 %
Double Excitation Contribution : 3.2686 %
||T1||/||T2|| : 5.4401
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 | | 0.981325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051580 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045327 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.062792 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.085312 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.080315 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036158
*******************************************************************************
--------------------------
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 0.1604450265 4.3659312614
2 0.2729448360 7.4272068014
3 0.4033038712 10.9744565926
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845321274257318
@@ 3 2 -7.732821464751710
@@ 3 3 -7.602462429584513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4093 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5907 %
||T1||/||T2|| : 12.9722
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 | | 0.868951 |
| 3 1 | 2 1 | 2 | | -0.450011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031587 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046378 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030363 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8414 %
||T1||/||T2|| : 10.8561
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 | | 0.473552 |
| 3 1 | 2 1 | 2 | | 0.856240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038999 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022847 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019918 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.033598 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.044684 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.030526 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3689 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6311 %
||T1||/||T2|| : 12.5479
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 | | -0.244471 |
| 3 1 | 3 1 | 3 | | -0.962169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021572 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019284 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035785 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040594 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031143 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015889
*******************************************************************************
--------------------------
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. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4365578054 11.8793421714
2 0.6947767445 18.9058369334
3 0.8307022503 22.6045580969
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.569208495428456
@@ 4 2 -7.310989556332123
@@ 4 3 -7.175064050488801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1575 %
Double Excitation Contribution : 4.8425 %
||T1||/||T2|| : 4.4329
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 | | 0.975487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054494 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044676 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044676 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.052539 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.092041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.104855 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.102935 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.975487
Printed all double excitations greater than 0.044012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2547 %
Double Excitation Contribution : 99.7453 %
||T1||/||T2|| : 0.0505
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 | | 0.050471 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.050471
Printed all double excitations greater than 0.199745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6046 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 | 0.707126 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707087 |
+=============================================================================+
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. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4355349040 11.8515076084
2 0.6940496782 18.8860524538
3 0.8307022401 22.6045578184
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.570231396828281
@@ 4 2 -7.311716622602947
@@ 4 3 -7.175064060720747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3493 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6507 %
||T1||/||T2|| : 12.3568
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 | | 0.996741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.036801 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.047373 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.038891 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8861 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 : 22.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0003
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 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0057663007836428
Iter. 1: Coupled cluster CCSD energy : -8.0114711812249002
Iter. 2: Coupled cluster CCSD energy : -8.0138373615467131
Iter. 3: Coupled cluster CCSD energy : -8.0139761375269192
Iter. 4: Coupled cluster CCSD energy : -8.0140527615661785
Iter. 5: Coupled cluster CCSD energy : -8.0140436400936554
Iter. 6: Coupled cluster CCSD energy : -8.0140427660286484
Iter. 7: Coupled cluster CCSD energy : -8.0140452538495577
Iter. 8: Coupled cluster CCSD energy : -8.0140458412701658
Iter. 9: Coupled cluster CCSD energy : -8.0140457903974553
Iter. 10: Coupled cluster CCSD energy : -8.0140457730285739
Iter. 11: Coupled cluster CCSD energy : -8.0140457776881444
CCSD energy converged to within 0.10D-07 is -8.014045777688
Final 2-norm of the CC vector function: 3.96353060D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0057663008
Total CCSD energy: -8.0140457777
+--------------------------------------------+
! 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 0.1315175477 3.5787745199
2 0.2406301352 6.5478790619
3 0.2771167009 7.5407290195
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.882528230021238
@@ 1 2 -7.773415642470130
@@ 1 3 -7.736929076775773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
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 | | 0.909749 |
| 1 1 | 3 1 | 3 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution : 7.1519 %
||T1||/||T2|| : 3.6031
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 | | 0.940830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3674 %
Double Excitation Contribution : 8.6326 %
||T1||/||T2|| : 3.2533
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 | | -0.265518 |
| 1 1 | 3 1 | 3 | | 0.905002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058762
--------------------------
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 0.1178410344 3.2066176619
2 0.2136333667 5.8132596201
3 0.2767804253 7.5315784941
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896204743320464
@@ 1 2 -7.800412411032728
@@ 1 3 -7.737265352407311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2665 %
||T1||/||T2|| : 8.8295
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 | | 0.905337 |
| 1 1 | 2 1 | 2 | | -0.305978 |
| 1 1 | 3 1 | 3 | | 0.207344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4618 %
||T1||/||T2|| : 8.2102
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 | | 0.254388 |
| 1 1 | 2 1 | 2 | | 0.913891 |
| 1 1 | 3 1 | 3 | | 0.235901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6967 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3033 %
||T1||/||T2|| : 6.5128
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 | | -0.275302 |
| 1 1 | 3 1 | 3 | | 0.933486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030353
*******************************************************************************
--------------------------
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 0.1686727514 4.5898190429
2 0.2744985479 7.4694854511
3 0.4393863819 11.9563116547
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845373026330461
@@ 2 2 -7.739547229820530
@@ 2 3 -7.574659395779797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 2 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 2 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
*******************************************************************************
--------------------------
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 0.1545992864 4.2068605820
2 0.2661022196 7.2410097356
3 0.3967914043 10.7972433548
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859446491243242
@@ 2 2 -7.747943558125940
@@ 2 3 -7.617254373342979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 2 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 2 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 2 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
*******************************************************************************
--------------------------
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 0.1686727514 4.5898190429
2 0.2744985479 7.4694854511
3 0.4393863819 11.9563116547
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845373026330461
@@ 3 2 -7.739547229820530
@@ 3 3 -7.574659395779797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 3 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 3 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
*******************************************************************************
--------------------------
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 0.1545992864 4.2068605820
2 0.2661022196 7.2410097356
3 0.3967914043 10.7972433548
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859446491243242
@@ 3 2 -7.747943558125941
@@ 3 3 -7.617254373342980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 3 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 3 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 3 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
*******************************************************************************
--------------------------
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 0.4245991854 11.5539315682
2 0.5881178873 16.0035017922
3 0.6829321545 18.5835292456
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.589446592325018
@@ 4 2 -7.425927890382670
@@ 4 3 -7.331113623183686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2171 %
Double Excitation Contribution : 10.7829 %
||T1||/||T2|| : 2.8764
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 | | 0.944548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.188910
Printed all double excitations greater than 0.065675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7610 %
Double Excitation Contribution : 99.2390 %
||T1||/||T2|| : 0.0876
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 | | -0.087233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017447
Printed all double excitations greater than 0.199238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5835 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 | 0.629852 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
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 0.4252883325 11.5726842159
2 0.5732352410 15.5985243844
3 0.6878695211 18.7178818261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.588757445179075
@@ 4 2 -7.440810536728738
@@ 4 3 -7.326176256548028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2183 %
||T1||/||T2|| : 6.6392
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 | | 0.988846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 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 | 0.586967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
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 : 18.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1641 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8359 %
||T1||/||T2|| : 0.0405
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 | | -0.040506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008101
Printed all double excitations greater than 0.199836
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 : -8.0140457776881444
Iter. 1: Coupled cluster CC3 energy : -8.0140457829040663
CC3 energy converged to within 0.10D-07 is -8.014045782904
Final 2-norm of the CC vector function: 1.20822108D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0140457777
Total CC3 energy: -8.0140457829
+--------------------------------------------+
! 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= 0.277117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1315175609 3.5787748806
2 0.2406301392 6.5478791699
3 0.2771167072 7.5407291895
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.882528221981064
@@ 1 2 -7.773415643718542
@@ 1 3 -7.736929075745297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
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 | | 0.909749 |
| 1 1 | 3 1 | 3 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution : 7.1519 %
||T1||/||T2|| : 3.6031
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 | | 0.940830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3674 %
Double Excitation Contribution : 8.6326 %
||T1||/||T2|| : 3.2533
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 | | -0.265518 |
| 1 1 | 3 1 | 3 | | 0.905002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058762
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= 0.277117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131518 3.578775
2 0.240630 6.547879
3 0.277117 7.540729
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 -7.736929075745298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
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 | | 0.909749 |
| 1 1 | 3 1 | 3 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution : 7.1519 %
||T1||/||T2|| : 3.6031
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 | | 0.940830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3674 %
Double Excitation Contribution : 8.6326 %
||T1||/||T2|| : 3.2533
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 | | -0.265518 |
| 1 1 | 3 1 | 3 | | 0.905002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.191173
Printed all double excitations greater than 0.058762
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= 0.240630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131518 3.578775
2 0.240630 6.547879
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 -7.773415643718542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
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 | | 0.909749 |
| 1 1 | 3 1 | 3 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8481 %
Double Excitation Contribution : 7.1519 %
||T1||/||T2|| : 3.6031
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 | | 0.940830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192715
Printed all double excitations greater than 0.053486
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131518 3.578775
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 -7.882528221981064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
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 | | 0.909749 |
| 1 1 | 3 1 | 3 | | 0.241318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
--------------------------
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= 0.276780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178410361 3.2066177090
2 0.2136333776 5.8132599174
3 0.2767804337 7.5315787237
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.896204746806066
@@ 1 2 -7.800412405323395
@@ 1 3 -7.737265349185400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2665 %
||T1||/||T2|| : 8.8295
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 | | 0.905337 |
| 1 1 | 2 1 | 2 | | -0.305978 |
| 1 1 | 3 1 | 3 | | 0.207344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4618 %
||T1||/||T2|| : 8.2102
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 | | 0.254388 |
| 1 1 | 2 1 | 2 | | 0.913891 |
| 1 1 | 3 1 | 3 | | 0.235901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6967 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3033 %
||T1||/||T2|| : 6.5128
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 | | -0.275302 |
| 1 1 | 3 1 | 3 | | 0.933486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030353
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= 0.276780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117841 3.206618
2 0.213633 5.813260
3 0.276780 7.531579
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 -7.737265349185400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2665 %
||T1||/||T2|| : 8.8295
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 | | 0.905337 |
| 1 1 | 2 1 | 2 | | -0.305978 |
| 1 1 | 3 1 | 3 | | 0.207344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4618 %
||T1||/||T2|| : 8.2102
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 | | 0.254388 |
| 1 1 | 2 1 | 2 | | 0.913891 |
| 1 1 | 3 1 | 3 | | 0.235901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6967 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3033 %
||T1||/||T2|| : 6.5128
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 | | -0.275302 |
| 1 1 | 3 1 | 3 | | 0.933486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030353
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= 0.213633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117841 3.206618
2 0.213633 5.813260
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 -7.800412405323395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2665 %
||T1||/||T2|| : 8.8295
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 | | 0.905337 |
| 1 1 | 2 1 | 2 | | -0.305978 |
| 1 1 | 3 1 | 3 | | 0.207344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4618 %
||T1||/||T2|| : 8.2102
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 | | 0.254388 |
| 1 1 | 2 1 | 2 | | 0.913891 |
| 1 1 | 3 1 | 3 | | 0.235901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117841 3.206618
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 -7.896204746806066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7335 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2665 %
||T1||/||T2|| : 8.8295
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 | | 0.905337 |
| 1 1 | 2 1 | 2 | | -0.305978 |
| 1 1 | 3 1 | 3 | | 0.207344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022507
*******************************************************************************
--------------------------
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= 0.439386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1686727574 4.5898192082
2 0.2744985540 7.4694856183
3 0.4393863878 11.9563118148
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.845373025474761
@@ 2 2 -7.739547228893138
@@ 2 3 -7.574659395114562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 2 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 2 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
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= 0.439386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
2 0.274499 7.469486
3 0.439386 11.956312
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 -7.574659395114562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 2 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 2 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
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= 0.274499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
2 0.274499 7.469486
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 -7.739547228893138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 2 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 2 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
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 -7.845373025474761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 2 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
*******************************************************************************
--------------------------
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= 0.396791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545992940 4.2068607880
2 0.2661022275 7.2410099523
3 0.3967914131 10.7972435925
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859446488891622
@@ 2 2 -7.747943555378113
@@ 2 3 -7.617254369824115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 2 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 2 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 2 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
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= 0.396791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
2 0.266102 7.241010
3 0.396791 10.797244
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 -7.617254369824115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 2 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 2 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 2 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
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= 0.266102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
2 0.266102 7.241010
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 -7.747943555378113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 2 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 2 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
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 -7.859446488891622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 2 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
*******************************************************************************
--------------------------
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= 0.439386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1686727574 4.5898192082
2 0.2744985540 7.4694856183
3 0.4393863878 11.9563118148
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.845373025474761
@@ 3 2 -7.739547228893138
@@ 3 3 -7.574659395114563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 3 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 3 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
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= 0.439386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
2 0.274499 7.469486
3 0.439386 11.956312
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 -7.574659395114562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 3 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 3 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2459 %
Double Excitation Contribution : 8.7541 %
||T1||/||T2|| : 3.2285
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 | | 0.951453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.191045
Printed all double excitations greater than 0.059174
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= 0.274499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
2 0.274499 7.469486
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 -7.739547228893138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 3 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8699 %
Double Excitation Contribution : 9.1301 %
||T1||/||T2|| : 3.1548
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 | | 0.364444 |
| 3 1 | 2 1 | 2 | | 0.879228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190651
Printed all double excitations greater than 0.060432
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168673 4.589819
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 -7.845373025474761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2290 %
Double Excitation Contribution : 9.7710 %
||T1||/||T2|| : 3.0388
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 | | 0.879846 |
| 3 1 | 2 1 | 2 | | -0.352899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.189978
Printed all double excitations greater than 0.062517
*******************************************************************************
--------------------------
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= 0.396791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1545992940 4.2068607880
2 0.2661022275 7.2410099523
3 0.3967914131 10.7972435925
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859446488891622
@@ 3 2 -7.747943555378113
@@ 3 3 -7.617254369824116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 3 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 3 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 3 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
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= 0.396791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
2 0.266102 7.241010
3 0.396791 10.797244
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 -7.617254369824116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 3 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 3 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0988 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9012 %
||T1||/||T2|| : 7.1832
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 | | -0.214845 |
| 3 1 | 3 1 | 3 | | -0.963500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027577
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= 0.266102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
2 0.266102 7.241010
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 -7.747943555378113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 3 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8919 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1081 %
||T1||/||T2|| : 6.8143
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 | | 0.465351 |
| 3 1 | 2 1 | 2 | | 0.856178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029039
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154599 4.206861
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 -7.859446488891622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1942 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8058 %
||T1||/||T2|| : 7.3741
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 | | 0.866508 |
| 3 1 | 2 1 | 2 | | -0.446224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026876
*******************************************************************************
--------------------------
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= 0.682932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4245991913 11.5539317295
2 0.5881178927 16.0035019383
3 0.6829321597 18.5835293875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.589446591610498
@@ 4 2 -7.425927890228476
@@ 4 3 -7.331113623183696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2171 %
Double Excitation Contribution : 10.7829 %
||T1||/||T2|| : 2.8764
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 | | 0.944548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.944548
Printed all double excitations greater than 0.065675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7610 %
Double Excitation Contribution : 99.2390 %
||T1||/||T2|| : 0.0876
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 | | -0.087233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017447
Printed all double excitations greater than 0.199238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5835 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 | 0.629852 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
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= 0.682932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424599 11.553932
2 0.588118 16.003502
3 0.682932 18.583529
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 -7.331113623183696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2171 %
Double Excitation Contribution : 10.7829 %
||T1||/||T2|| : 2.8764
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 | | 0.944548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.944548
Printed all double excitations greater than 0.065675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7610 %
Double Excitation Contribution : 99.2390 %
||T1||/||T2|| : 0.0876
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 | | -0.087233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.017447
Printed all double excitations greater than 0.199238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5835 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 | 0.629852 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
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= 0.588118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424599 11.553932
2 0.588118 16.003502
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 -7.425927890228477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2171 %
Double Excitation Contribution : 10.7829 %
||T1||/||T2|| : 2.8764
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 | | 0.944548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.944548
Printed all double excitations greater than 0.065675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7610 %
Double Excitation Contribution : 99.2390 %
||T1||/||T2|| : 0.0876
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 | | -0.087233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.087233
Printed all double excitations greater than 0.199238
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424599 11.553932
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 -7.589446591610497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2171 %
Double Excitation Contribution : 10.7829 %
||T1||/||T2|| : 2.8764
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 | | 0.944548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.944548
Printed all double excitations greater than 0.065675
*******************************************************************************
--------------------------
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= 0.687870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4252883409 11.5726844438
2 0.5732352462 15.5985245264
3 0.6878695264 18.7178819681
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.588757442022247
@@ 4 2 -7.440810536728748
@@ 4 3 -7.326176256543830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2183 %
||T1||/||T2|| : 6.6392
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 | | 0.988846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 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 | 0.586967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
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 : 18.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1641 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8359 %
||T1||/||T2|| : 0.0405
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 | | -0.040506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.040506
Printed all double excitations greater than 0.199836
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= 0.687870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425288 11.572684
2 0.573235 15.598525
3 0.687870 18.717882
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 -7.326176256543831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2183 %
||T1||/||T2|| : 6.6392
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 | | 0.988846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 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 | 0.586967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
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 : 18.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1641 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8359 %
||T1||/||T2|| : 0.0405
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 | | -0.040506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008101
Printed all double excitations greater than 0.199836
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= 0.573235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425288 11.572684
2 0.573235 15.598525
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 -7.440810536728749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2183 %
||T1||/||T2|| : 6.6392
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 | | 0.988846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5985 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 | 0.586967 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
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= 0.425288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425288 11.572684
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 -7.588757442022247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2183 %
||T1||/||T2|| : 6.6392
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 | | 0.988846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9827966738
Total MP2 energy: -8.0056426880
Total CC2 energy: -8.0057663008
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1409331 | 3.83499 | 30931.243 | 96.04 |
| ^1A1 | 2 | 0.2499426 | 6.80129 | 54856.070 | 97.28 |
| ^1A1 | 3 | 0.2841255 | 7.73145 | 62358.338 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1208389 | 3.28819 | 26521.074 | 99.50 |
| ^3A1 | 2 | 0.2165826 | 5.89351 | 47534.388 | 99.40 |
| ^3A1 | 3 | 0.2844854 | 7.74124 | 62437.324 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1780635 | 4.84535 | 39080.415 | 95.35 |
| ^1B1 | 2 | 0.2833528 | 7.71042 | 62188.746 | 95.89 |
| ^1B1 | 3 | 0.4495328 | 12.23241 | 98661.044 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1604450 | 4.36593 | 35213.613 | 99.41 |
| ^3B1 | 2 | 0.2729448 | 7.42721 | 59904.467 | 99.16 |
| ^3B1 | 3 | 0.4033039 | 10.97446 | 88514.968 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1780635 | 4.84535 | 39080.415 | 95.35 |
| ^1B2 | 2 | 0.2833528 | 7.71042 | 62188.746 | 95.89 |
| ^1B2 | 3 | 0.4495328 | 12.23241 | 98661.044 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1604450 | 4.36593 | 35213.613 | 99.41 |
| ^3B2 | 2 | 0.2729448 | 7.42721 | 59904.467 | 99.16 |
| ^3B2 | 3 | 0.4033039 | 10.97446 | 88514.968 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4365578 | 11.87934 | 95813.363 | 95.16 |
| ^1A2 | 2 | 0.6947767 | 18.90584 | 152485.868 | 0.25 |
| ^1A2 | 3 | 0.8307023 | 22.60456 | 182318.068 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4355349 | 11.85151 | 95588.862 | 99.35 |
| ^3A2 | 2 | 0.6940497 | 18.88605 | 152326.296 | 0.00 |
| ^3A2 | 3 | 0.8307022 | 22.60456 | 182318.066 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8648331850
2 ^1A1 -7.7558236509
3 ^1A1 -7.7216408055
1 ^3A1 -7.8849273949
2 ^3A1 -7.7891836892
3 ^3A1 -7.7212809168
1 ^1B1 -7.8277028282
2 ^1B1 -7.7224135243
3 ^1B1 -7.5562335051
1 ^3B1 -7.8453212743
2 ^3B1 -7.7328214648
3 ^3B1 -7.6024624296
1 ^1B2 -7.8277028282
2 ^1B2 -7.7224135243
3 ^1B2 -7.5562335051
1 ^3B2 -7.8453212743
2 ^3B2 -7.7328214648
3 ^3B2 -7.6024624296
1 ^1A2 -7.5692084954
2 ^1A2 -7.3109895563
3 ^1A2 -7.1750640505
1 ^3A2 -7.5702313968
2 ^3A2 -7.3117166226
3 ^3A2 -7.1750640607
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0057663008
Total CCSD energy: -8.0140457777
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1315175 | 3.57877 | 28864.765 | 90.74 |
| ^1A1 | 2 | 0.2406301 | 6.54788 | 52812.210 | 92.85 |
| ^1A1 | 3 | 0.2771167 | 7.54073 | 60820.085 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1178410 | 3.20662 | 25863.117 | 98.73 |
| ^3A1 | 2 | 0.2136334 | 5.81326 | 46887.104 | 98.54 |
| ^3A1 | 3 | 0.2767804 | 7.53158 | 60746.281 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1686728 | 4.58982 | 37019.390 | 90.23 |
| ^1B1 | 2 | 0.2744985 | 7.46949 | 60245.467 | 90.87 |
| ^1B1 | 3 | 0.4393864 | 11.95631 | 96434.163 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1545993 | 4.20686 | 33930.621 | 98.19 |
| ^3B1 | 2 | 0.2661022 | 7.24101 | 58402.686 | 97.89 |
| ^3B1 | 3 | 0.3967914 | 10.79724 | 87085.646 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1686728 | 4.58982 | 37019.390 | 90.23 |
| ^1B2 | 2 | 0.2744985 | 7.46949 | 60245.467 | 90.87 |
| ^1B2 | 3 | 0.4393864 | 11.95631 | 96434.163 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1545993 | 4.20686 | 33930.621 | 98.19 |
| ^3B2 | 2 | 0.2661022 | 7.24101 | 58402.686 | 97.89 |
| ^3B2 | 3 | 0.3967914 | 10.79724 | 87085.646 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4245992 | 11.55393 | 93188.749 | 89.22 |
| ^1A2 | 2 | 0.5881179 | 16.00350 | 129076.955 | 0.76 |
| ^1A2 | 3 | 0.6829322 | 18.58353 | 149886.281 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4252883 | 11.57268 | 93339.999 | 97.78 |
| ^3A2 | 2 | 0.5732352 | 15.59852 | 125810.592 | 0.00 |
| ^3A2 | 3 | 0.6878695 | 18.71788 | 150969.908 | 0.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8825282300
2 ^1A1 -7.7734156425
3 ^1A1 -7.7369290768
1 ^3A1 -7.8962047433
2 ^3A1 -7.8004124110
3 ^3A1 -7.7372653524
1 ^1B1 -7.8453730263
2 ^1B1 -7.7395472298
3 ^1B1 -7.5746593958
1 ^3B1 -7.8594464912
2 ^3B1 -7.7479435581
3 ^3B1 -7.6172543733
1 ^1B2 -7.8453730263
2 ^1B2 -7.7395472298
3 ^1B2 -7.5746593958
1 ^3B2 -7.8594464912
2 ^3B2 -7.7479435581
3 ^3B2 -7.6172543733
1 ^1A2 -7.5894465923
2 ^1A2 -7.4259278904
3 ^1A2 -7.3311136232
1 ^3A2 -7.5887574452
2 ^3A2 -7.4408105367
3 ^3A2 -7.3261762565
Total SCF energy: -7.9827966738
Total RSTAR energy: -8.0140457777
Total CC3 energy: -8.0140457829
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1315176 | 3.57877 | 28864.768 | 90.74 |
| ^1A1 | 2 | 0.2406301 | 6.54788 | 52812.211 | 92.85 |
| ^1A1 | 3 | 0.2771167 | 7.54073 | 60820.087 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1178410 | 3.20662 | 25863.118 | 98.73 |
| ^3A1 | 2 | 0.2136334 | 5.81326 | 46887.106 | 98.54 |
| ^3A1 | 3 | 0.2767804 | 7.53158 | 60746.283 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1686728 | 4.58982 | 37019.391 | 90.23 |
| ^1B1 | 2 | 0.2744986 | 7.46949 | 60245.468 | 90.87 |
| ^1B1 | 3 | 0.4393864 | 11.95631 | 96434.165 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1545993 | 4.20686 | 33930.623 | 98.19 |
| ^3B1 | 2 | 0.2661022 | 7.24101 | 58402.688 | 97.89 |
| ^3B1 | 3 | 0.3967914 | 10.79724 | 87085.648 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1686728 | 4.58982 | 37019.391 | 90.23 |
| ^1B2 | 2 | 0.2744986 | 7.46949 | 60245.468 | 90.87 |
| ^1B2 | 3 | 0.4393864 | 11.95631 | 96434.165 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1545993 | 4.20686 | 33930.623 | 98.19 |
| ^3B2 | 2 | 0.2661022 | 7.24101 | 58402.688 | 97.89 |
| ^3B2 | 3 | 0.3967914 | 10.79724 | 87085.648 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4245992 | 11.55393 | 93188.750 | 89.22 |
| ^1A2 | 2 | 0.5881179 | 16.00350 | 129076.957 | 0.76 |
| ^1A2 | 3 | 0.6829322 | 18.58353 | 149886.283 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4252883 | 11.57268 | 93340.001 | 97.78 |
| ^3A2 | 2 | 0.5732352 | 15.59852 | 125810.593 | 0.00 |
| ^3A2 | 3 | 0.6878695 | 18.71788 | 150969.909 | 0.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8825282220
2 ^1A1 -7.7734156437
3 ^1A1 -7.7369290757
1 ^3A1 -7.8962047468
2 ^3A1 -7.8004124053
3 ^3A1 -7.7372653492
1 ^1B1 -7.8453730255
2 ^1B1 -7.7395472289
3 ^1B1 -7.5746593951
1 ^3B1 -7.8594464889
2 ^3B1 -7.7479435554
3 ^3B1 -7.6172543698
1 ^1B2 -7.8453730255
2 ^1B2 -7.7395472289
3 ^1B2 -7.5746593951
1 ^3B2 -7.8594464889
2 ^3B2 -7.7479435554
3 ^3B2 -7.6172543698
1 ^1A2 -7.5894465916
2 ^1A2 -7.4259278902
3 ^1A2 -7.3311136232
1 ^3A2 -7.5887574420
2 ^3A2 -7.4408105367
3 ^3A2 -7.3261762565
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 111.693 15.769
Date and time (Linux) : Wed Oct 9 17:22:00 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 52 seconds
Total wall time used in DALTON: 15.82 seconds
Date and time (Linux) : Wed Oct 9 17:22:00 2019
Host name : nazare079.cluster
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