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BSE-PES/Data/diatomics/BF/DZ/bf_bf-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:28:34 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.44025908 Isotope 1
5 : 0.00000000 0.00000000 -0.75974092 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7597409172
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.810664 0.000000 1.000000 0.000000
IC 2.810664 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179807.69 MHz ( 5.997739 cm-1)
@ Nuclear repulsion energy : 37.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
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 0.16362716 0.41589873 1.38728882
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 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: 6 2 2 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
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
-0.101648
Huckel EWMO eigenvalues for symmetry : 2
-0.858140 -0.181760
Huckel EWMO eigenvalues for symmetry : 3
-0.858140 -0.181760
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:28:34 2019
Host name : nazare076.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 14
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -120.759441102 5.22D+00 -1.21D+02 5 1 1 0
Virial theorem: -V/T = 1.943362
@ MULPOP B -0.29; F 0.29;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -121.689545901 1.59D+00 -9.30D-01 5 1 1 0
Virial theorem: -V/T = 1.906658
@ MULPOP B -0.78; F 0.78;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -121.767529062 3.39D-01 -7.80D-02 5 1 1 0
Virial theorem: -V/T = 1.928925
@ MULPOP B -1.15; F 1.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -121.774176308 6.53D-02 -6.65D-03 5 1 1 0
Virial theorem: -V/T = 1.926139
@ MULPOP B -1.14; F 1.14;
-----------------------------------------------------------------------------
@ 5 -121.774620095 1.44D-02 -4.44D-04 5 1 1 0
Virial theorem: -V/T = 1.926302
@ MULPOP B -1.16; F 1.16;
-----------------------------------------------------------------------------
@ 6 -121.774656041 2.83D-03 -3.59D-05 5 1 1 0
Virial theorem: -V/T = 1.926245
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 7 -121.774657447 4.92D-04 -1.41D-06 5 1 1 0
Virial theorem: -V/T = 1.926261
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 8 -121.774657487 5.65D-05 -3.97D-08 5 1 1 0
Virial theorem: -V/T = 1.926257
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 9 -121.774657487 4.74D-06 -3.44D-10 5 1 1 0
Virial theorem: -V/T = 1.926257
@ MULPOP B -1.17; F 1.17;
-----------------------------------------------------------------------------
@ 10 -121.774657487 5.55D-07 -1.90D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -121.774657486915 5.55D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.53384975 -7.88782159 -1.90205937 -0.94648548 -0.33976984
0.22384102 0.43141179 0.88047523 0.99275850 1.51974282
1.67145342 2.49820486 3.83690073 4.22430178 7.49946712
8.16596116
2 B1 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474
4.50193374
3 B2 -1.14607253 0.19844375 0.67114169 1.26960447 1.54626474
4.50193374
4 A2 0.88047523 3.83690073
E(LUMO) : 0.19844375 au (symmetry 3)
- E(HOMO) : -0.33976984 au (symmetry 1)
------------------------------------------
gap : 0.53821359 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -121.774657486915
@ Nuclear repulsion: 37.500000000000
@ Electronic energy: -159.274657486915
@ Final gradient norm: 0.000000555443
Date and time (Linux) : Wed Oct 9 15:28:34 2019
Host name : nazare076.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 B :s 0.0015 -1.0039 0.0478 0.0024 0.0413 0.0540 -0.0454
2 B :s 0.0039 -0.1073 -0.9314 0.9748 -0.5099 0.2213 -0.5928
3 B :s -0.0008 0.0702 0.5531 -0.6495 -0.3828 -1.2718 2.1147
4 B :pz 0.0028 -0.0605 -0.6373 0.8802 0.5315 -0.2714 0.9731
5 B :pz -0.0014 0.0299 0.3221 -0.4625 -0.0902 -0.9619 -1.1519
6 B :dxx -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602
7 B :dyy -0.0009 -0.0012 0.0143 -0.0060 -0.0056 0.0935 -0.2602
8 B :dzz -0.0002 -0.0099 -0.0600 0.0833 0.0422 -0.0008 -0.2725
9 F :s -1.0022 0.0110 -0.0090 0.0192 0.0166 -0.0053 0.0002
10 F :s -0.0143 -0.0918 -1.0713 0.0187 0.2428 0.2093 0.0796
11 F :s 0.0061 0.1294 0.7462 -0.9459 -0.1272 0.7727 -0.5221
12 F :pz 0.0068 0.0787 0.2037 -1.0994 -0.0246 0.1351 -0.0347
13 F :pz -0.0046 -0.0581 -0.1863 0.2962 0.0971 0.1210 0.5142
14 F :dxx 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017
15 F :dyy 0.0016 0.0050 -0.0031 -0.0032 -0.0074 -0.0116 0.0017
16 F :dzz 0.0004 -0.0101 -0.0167 0.0166 0.0182 0.0007 -0.0167
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.2914 0.9697 0.0730 0.7390 0.0000 -1.2275
2 B :s 0.0000 -1.6205 4.4403 1.5174 2.5792 0.0000 -5.5361
3 B :s -0.0000 0.4646 -2.7430 0.7901 -2.1347 -0.0000 2.9624
4 B :pz 0.0000 -0.0768 -0.9390 -0.3983 -1.0715 0.0000 -3.4837
5 B :pz -0.0000 -0.3765 -0.1980 0.2968 0.6698 -0.0000 1.6087
6 B :dxx -0.4929 0.4426 -0.1435 -0.5927 0.4913 0.1542 0.3647
7 B :dyy 0.4929 0.4426 -0.1435 -0.5927 0.4913 -0.1542 0.3647
8 B :dzz -0.0000 -0.5346 -0.9928 -0.8777 -0.3255 -0.0000 -0.4406
9 F :s -0.0000 -0.0223 -0.1032 0.1389 0.8724 -0.0000 0.4628
10 F :s 0.0000 -0.2969 -0.6141 0.7236 3.2309 0.0000 1.7387
11 F :s -0.0000 1.4170 1.1447 -0.5468 -4.4641 -0.0000 1.7608
12 F :pz 0.0000 0.4193 -0.8204 0.7608 -0.5291 0.0000 -0.8277
13 F :pz 0.0000 -0.1823 2.5604 -0.6061 1.8171 0.0000 0.5838
14 F :dxx -0.0260 0.0132 -0.0463 0.0632 0.0349 -0.5158 0.2632
15 F :dyy 0.0260 0.0132 -0.0463 0.0632 0.0349 0.5158 0.2632
16 F :dzz -0.0000 -0.0203 0.0369 -0.0170 0.3691 -0.0000 -0.4940
Orbital 15
1 B :s -5.2670
2 B :s -16.9111
3 B :s 9.7399
4 B :pz -5.2552
5 B :pz 2.6705
6 B :dxx 0.4189
7 B :dyy 0.4189
8 B :dzz 0.0934
9 F :s 0.1117
10 F :s 1.0923
11 F :s 7.9418
12 F :pz -0.9128
13 F :pz -2.5197
14 F :dxx -0.4589
15 F :dyy -0.4589
16 F :dzz 0.0757
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064
2 B :px -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660
3 B :dxz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934
4 F :px 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643
5 F :px -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315
6 F :dxz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py 0.5396 -0.0949 1.6705 1.6430 1.9512 2.4064
2 B :py -0.2670 -1.0621 -1.2627 -0.1623 -0.9294 -1.0660
3 B :dyz 0.1171 -0.0505 -0.4202 1.0364 1.4458 0.8934
4 F :py 0.9751 0.2898 -0.3272 0.8220 -1.0507 -0.0643
5 F :py -0.3295 0.1940 -0.1436 -2.8784 -0.6382 -1.6315
6 F :dyz -0.0624 -0.0158 -0.0363 -0.0605 -0.0385 1.1992
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9857 -0.3085
2 F :dxy -0.0520 1.0315
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:28:34 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -122.0056916144499866
Iter. 1: Coupled cluster CC2 energy : -122.0056076271491037
Iter. 2: Coupled cluster CC2 energy : -122.0067577508943799
Iter. 3: Coupled cluster CC2 energy : -122.0068842814439023
Iter. 4: Coupled cluster CC2 energy : -122.0068609055603019
Iter. 5: Coupled cluster CC2 energy : -122.0068597674781614
Iter. 6: Coupled cluster CC2 energy : -122.0068603765449495
Iter. 7: Coupled cluster CC2 energy : -122.0068604213001322
Iter. 8: Coupled cluster CC2 energy : -122.0068604133050769
CC2 energy converged to within 0.10D-07 is -122.006860413305
Final 2-norm of the CC vector function: 1.27891870D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total MP2 energy: -122.0056916144
Total CC2 energy: -122.0068604133
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3317915558 9.0285075017
2 0.5322264625 14.4826187575
3 0.7536597395 20.5081247359
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.675068857534356
@@ 1 2 -121.474633950816553
@@ 1 3 -121.253200673774458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9952 %
Double Excitation Contribution : 2.0048 %
||T1||/||T2|| : 6.9914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.988638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.054562 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.085764 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.033909 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.036570 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.036570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7261 %
Double Excitation Contribution : 1.2739 %
||T1||/||T2|| : 8.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.987709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.059498 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.039051 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.026017 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.039050 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.026017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1591 %
Double Excitation Contribution : 3.8409 %
||T1||/||T2|| : 5.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.968056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.058360 |
| 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.042388 |
| 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.043214 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.058746 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.050177 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.047478 |
| 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | 0.043140 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.050176 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.047478 |
| 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | 0.043140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039196
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3082619520 8.3882344142
2 0.4241500807 11.5417108075
3 0.7246670766 19.7191942463
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.698598461267068
@@ 1 2 -121.582710332644453
@@ 1 3 -121.282193336680876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5900 %
Double Excitation Contribution (+/-): 0.0790 % / 0.3311 %
||T1||/||T2|| : 15.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.992206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032219 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.023006 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.017783 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.017783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8412 %
Double Excitation Contribution (+/-): 0.0286 % / 0.1302 %
||T1||/||T2|| : 25.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.993825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.012820 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.009017 |
| 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.008717 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.008994 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.011654 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.011654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199841
Printed all double excitations greater than 0.007969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.4535 % / 0.8128 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.979766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.023402 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024136 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.028631 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.024966 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | 0.023431 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.024966 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | 0.023431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3109080166 8.4602374940
2 0.6716316201 18.2760260612
3 0.7372416549 20.0613659271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.695952396690842
@@ 2 2 -121.335228793239651
@@ 2 3 -121.269618758405031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6880 %
Double Excitation Contribution : 2.3120 %
||T1||/||T2|| : 6.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.987251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.059561 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098917 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1067 %
Double Excitation Contribution : 1.8933 %
||T1||/||T2|| : 7.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.985909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.043906 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067230 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.047522 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.036666 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.036666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9525 %
Double Excitation Contribution : 4.0475 %
||T1||/||T2|| : 4.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.965770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.055163 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061310 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.044053 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.046635 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.053929 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.043026 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.045759 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.058028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040237
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436826147 6.6309412541
2 0.5676570430 15.4467338969
3 0.7300343423 19.8652449751
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.763177798596686
@@ 2 2 -121.439203370293782
@@ 2 3 -121.276826070994304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7376 %
Double Excitation Contribution (+/-): 0.0424 % / 0.2200 %
||T1||/||T2|| : 19.4954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.977047 |
| 2 1 | 2 5 | 22 | | -0.200356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010919 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026129 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.013724 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.010494 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.011503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7809 %
Double Excitation Contribution (+/-): 0.0489 % / 0.1702 %
||T1||/||T2|| : 21.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.978215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014159 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.011901 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.010515 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.009394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199781
Printed all double excitations greater than 0.009361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5245 %
Double Excitation Contribution (+/-): 0.4892 % / 0.9862 %
||T1||/||T2|| : 8.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.972815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027066 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025290 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026922 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.028682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024294
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3109080166 8.4602374940
2 0.6716316201 18.2760260612
3 0.7372416549 20.0613659271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.695952396690842
@@ 3 2 -121.335228793239651
@@ 3 3 -121.269618758405031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6880 %
Double Excitation Contribution : 2.3120 %
||T1||/||T2|| : 6.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.987251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.059561 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.098917 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.049353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1067 %
Double Excitation Contribution : 1.8933 %
||T1||/||T2|| : 7.1984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.985909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.043906 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.067230 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.047522 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036666 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.036666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9525 %
Double Excitation Contribution : 4.0475 %
||T1||/||T2|| : 4.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.965770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.055163 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.053929 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.043026 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.045759 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061310 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.044053 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.046635 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.058028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040237
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2436826147 6.6309412541
2 0.5676570430 15.4467338969
3 0.7300343423 19.8652449751
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.763177798596686
@@ 3 2 -121.439203370293782
@@ 3 3 -121.276826070994304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7376 %
Double Excitation Contribution (+/-): 0.0424 % / 0.2200 %
||T1||/||T2|| : 19.4954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.977047 |
| 3 1 | 2 5 | 22 | | -0.200356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010919 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026129 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.013724 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.011503 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.010494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7809 %
Double Excitation Contribution (+/-): 0.0489 % / 0.1702 %
||T1||/||T2|| : 21.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.978215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014159 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.011901 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.010515 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.009394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199781
Printed all double excitations greater than 0.009361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5245 %
Double Excitation Contribution (+/-): 0.4892 % / 0.9862 %
||T1||/||T2|| : 8.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.972815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.027066 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026922 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025290 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.028682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024294
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.801
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8700372344 23.6749174615
2 0.9631506305 26.2086618595
3 0.9662595380 26.2932595357
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.136823178932246
@@ 4 2 -121.043709782773206
@@ 4 3 -121.040600875282621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4372 %
Double Excitation Contribution : 7.5628 %
||T1||/||T2|| : 3.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.960212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.237997 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.059242 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.059238 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.056934 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.057997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.055001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4718 %
Double Excitation Contribution : 5.5282 %
||T1||/||T2|| : 4.1339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676145 |
| 3 2 | 1 1 | 11 | | 0.675988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.142191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194393
Printed all double excitations greater than 0.047024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4541 %
Double Excitation Contribution : 3.5459 %
||T1||/||T2|| : 5.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.683643 |
| 3 2 | 1 1 | 11 | | 0.683753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.045559 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8215384076 22.3551972534
2 0.9553209185 25.9956045562
3 0.9629169122 26.2023020592
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.185322005669832
@@ 4 2 -121.051539494839361
@@ 4 3 -121.043943501139793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8164 %
Double Excitation Contribution (+/-): 0.0357 % / 0.1478 %
||T1||/||T2|| : 23.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.987212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013127 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.014230 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.013859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199816
Printed all double excitations greater than 0.008569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8128 %
Double Excitation Contribution (+/-): 0.3588 % / 0.8284 %
||T1||/||T2|| : 9.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.680176 |
| 3 2 | 1 1 | 11 | | 0.680126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.022179 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8824 %
Double Excitation Contribution (+/-): 0.3923 % / 1.7253 %
||T1||/||T2|| : 6.7987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.688404 |
| 3 2 | 1 1 | 11 | | 0.688506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.091015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029104
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -122.0068604133050769
Iter. 1: Coupled cluster CCSD energy : -122.0151461374001656
Iter. 2: Coupled cluster CCSD energy : -122.0190883629685601
Iter. 3: Coupled cluster CCSD energy : -122.0189572355493226
Iter. 4: Coupled cluster CCSD energy : -122.0189503326548959
Iter. 5: Coupled cluster CCSD energy : -122.0189508224083141
Iter. 6: Coupled cluster CCSD energy : -122.0189486906287470
Iter. 7: Coupled cluster CCSD energy : -122.0189487504867429
Iter. 8: Coupled cluster CCSD energy : -122.0189487753968791
Iter. 9: Coupled cluster CCSD energy : -122.0189487737318359
CCSD energy converged to within 0.10D-07 is -122.018948773732
Final 2-norm of the CC vector function: 5.23919609D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0068604133
Total CCSD energy: -122.0189487737
+--------------------------------------------+
! 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: 3902
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 0.3303509817 8.9893074875
2 0.5274420924 14.3524294238
3 0.7406885684 20.1551612156
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.688597792019834
@@ 1 2 -121.491506681369088
@@ 1 3 -121.278260205298722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4512 %
Double Excitation Contribution : 3.5488 %
||T1||/||T2|| : 5.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.980848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062689 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.123750 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.059885 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.045521 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.045521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.196419
Printed all double excitations greater than 0.037677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8539 %
Double Excitation Contribution : 3.1461 %
||T1||/||T2|| : 5.5484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.978430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.101002 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070391 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.048892 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.070391 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.048892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5951 %
Double Excitation Contribution : 94.4049 %
||T1||/||T2|| : 0.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.123862 |
| 1 1 | 4 5 | 48 | | -0.144882 |
| 2 2 | 1 1 | 56 | | 0.093556 |
| 3 3 | 1 1 | 61 | | 0.093554 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.572373 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.339891 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.572358 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.339882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.047308
Printed all double excitations greater than 0.194324
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3088749567 8.4049151204
2 0.4278221725 11.6416335084
3 0.7293640101 19.8470043072
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.710073817003988
@@ 1 2 -121.591126601271128
@@ 1 3 -121.289584763651234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2903 %
Double Excitation Contribution (+/-): 0.0847 % / 0.6250 %
||T1||/||T2|| : 11.8280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.991002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049037 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.032756 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022865 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6617 %
Double Excitation Contribution (+/-): 0.0309 % / 0.3074 %
||T1||/||T2|| : 17.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.993099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.023138 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.013999 |
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.011869 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.022665 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.022665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199661
Printed all double excitations greater than 0.011632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6541 %
Double Excitation Contribution (+/-): 0.4243 % / 0.9217 %
||T1||/||T2|| : 8.5615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.978723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.033085 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.039081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023203
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3068089311 8.3486957036
2 0.6637988118 18.0628845070
3 0.7451723848 20.2771720643
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.712139842616693
@@ 2 2 -121.355149961895535
@@ 2 3 -121.273776388974937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3028 %
Double Excitation Contribution : 4.6972 %
||T1||/||T2|| : 4.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.975099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.077541 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154338 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6668 %
Double Excitation Contribution : 7.3332 %
||T1||/||T2|| : 3.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.957065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087784 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.171744 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118669 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.056019 |
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.056019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7128 %
Double Excitation Contribution : 5.2872 %
||T1||/||T2|| : 4.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.956429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.053729 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.088278 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.078566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045988
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2460047348 6.6941293565
2 0.5697386894 15.5033783757
3 0.7352610770 20.0074716621
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.772944038916819
@@ 2 2 -121.449210084364353
@@ 2 3 -121.283687696685561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5049 %
Double Excitation Contribution (+/-): 0.0438 % / 0.4513 %
||T1||/||T2|| : 14.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017785 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042820 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022483 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.014984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4911 %
Double Excitation Contribution (+/-): 0.0602 % / 0.4487 %
||T1||/||T2|| : 13.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.978299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.016578 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032131 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024940 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.018656 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7600 %
Double Excitation Contribution (+/-): 0.4272 % / 2.8128 %
||T1||/||T2|| : 5.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.960465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.115928 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.043071 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.038290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036000
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.3068089311 8.3486957036
2 0.6637988118 18.0628845070
3 0.7451723848 20.2771720643
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.712139842616679
@@ 3 2 -121.355149961895521
@@ 3 3 -121.273776388974937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3028 %
Double Excitation Contribution : 4.6972 %
||T1||/||T2|| : 4.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.975099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.077541 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154338 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6668 %
Double Excitation Contribution : 7.3332 %
||T1||/||T2|| : 3.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.957065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087784 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.171744 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118669 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.056019 |
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.056019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7128 %
Double Excitation Contribution : 5.2872 %
||T1||/||T2|| : 4.2324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.956429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.053729 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.088278 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.078566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045988
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.2460047348 6.6941293565
2 0.5697386894 15.5033783757
3 0.7352610770 20.0074716621
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.772944038916819
@@ 3 2 -121.449210084364339
@@ 3 3 -121.283687696685561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5049 %
Double Excitation Contribution (+/-): 0.0438 % / 0.4513 %
||T1||/||T2|| : 14.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017785 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042820 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022483 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4911 %
Double Excitation Contribution (+/-): 0.0602 % / 0.4487 %
||T1||/||T2|| : 13.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.978299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.016578 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032131 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024940 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.018656 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7600 %
Double Excitation Contribution (+/-): 0.4272 % / 2.8128 %
||T1||/||T2|| : 5.4648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.960465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.115928 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.043071 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.038290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196733
Printed all double excitations greater than 0.036000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.6955265663 18.9262406242
2 0.8859321565 24.1074402948
3 0.9140255442 24.8719002613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.323422207416442
@@ 4 2 -121.133016617219738
@@ 4 3 -121.104923229519585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3588 %
Double Excitation Contribution : 88.6412 %
||T1||/||T2|| : 0.3580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.074317 |
| 3 2 | 1 1 | 11 | | -0.074317 |
| 4 1 | 1 5 | 9 | | -0.319155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.846716 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.281323 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.281323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.067406
Printed all double excitations greater than 0.188299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1057 %
Double Excitation Contribution : 22.8943 %
||T1||/||T2|| : 1.8352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.874308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.376904 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.103949 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.103949 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.176565 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.113644 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.101409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.175620
Printed all double excitations greater than 0.095696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0463 %
Double Excitation Contribution : 83.9537 %
||T1||/||T2|| : 0.4372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.282267 |
| 3 2 | 1 1 | 11 | | -0.282267 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.642739 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.642739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.080116
Printed all double excitations greater than 0.183253
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.6861666712 18.6715449219
2 0.8229945431 22.3948207146
3 0.9193466901 25.0166960069
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.332782102537379
@@ 4 2 -121.195954230647459
@@ 4 3 -121.099602083616162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9680 %
Double Excitation Contribution (+/-): 0.2230 % / 94.8091 %
||T1||/||T2|| : 0.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.154604 |
| 3 2 | 1 1 | 11 | | -0.154604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.894701 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.261498 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.261498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.044578
Printed all double excitations greater than 0.194969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5026 %
Double Excitation Contribution (+/-): 0.0485 % / 0.4489 %
||T1||/||T2|| : 14.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.987435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.016202 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.016202 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.026052 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.029139 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3339 %
Double Excitation Contribution (+/-): 0.3401 % / 38.3261 %
||T1||/||T2|| : 1.2595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.547587 |
| 3 2 | 1 1 | 11 | | 0.547587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.431474 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.431473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.156632
Printed all double excitations greater than 0.124364
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -122.0189487737318359
Iter. 1: Coupled cluster CC3 energy : -122.0223869456649908
Iter. 2: Coupled cluster CC3 energy : -122.0224031804726934
Iter. 3: Coupled cluster CC3 energy : -122.0225184514827959
Iter. 4: Coupled cluster CC3 energy : -122.0225261670150871
Iter. 5: Coupled cluster CC3 energy : -122.0225241298341956
Iter. 6: Coupled cluster CC3 energy : -122.0225238770771199
Iter. 7: Coupled cluster CC3 energy : -122.0225239162240740
Iter. 8: Coupled cluster CC3 energy : -122.0225239134610860
CC3 energy converged to within 0.10D-07 is -122.022523913461
Final 2-norm of the CC vector function: 5.70739177D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0189487737
Total CC3 energy: -122.0225239135
+--------------------------------------------+
! 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: 3902
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= 0.740689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3301318884 8.9833456546
2 0.5260501940 14.3145539427
3 0.7036956352 19.1485322971
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.692392025082626
@@ 1 2 -121.496473719460155
@@ 1 3 -121.318828278233099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9696 %
Double Excitation Contribution : 4.0304 %
||T1||/||T2|| : 4.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.978411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.071284 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130451 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061427 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.049199 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.049199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4113 %
Double Excitation Contribution : 3.5887 %
||T1||/||T2|| : 5.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102378 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080769 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050700 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080769 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4664 %
Double Excitation Contribution : 94.5336 %
||T1||/||T2|| : 0.2405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.154892 |
| 1 1 | 4 5 | 48 | | -0.130377 |
| 2 2 | 1 1 | 56 | | 0.076949 |
| 3 3 | 1 1 | 61 | | 0.076943 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.575557 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.328105 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.575513 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.328078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.046761
Printed all double excitations greater than 0.194457
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= 0.703696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330148 8.983785
2 0.526072 14.315150
3 0.704112 19.159855
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= 0.704112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330148 8.983783
2 0.526072 14.315145
3 0.704107 19.159739
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.318416428208096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9750 %
Double Excitation Contribution : 4.0250 %
||T1||/||T2|| : 4.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.978439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.071176 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130377 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061428 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.049163 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.049163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4168 %
Double Excitation Contribution : 3.5832 %
||T1||/||T2|| : 5.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102375 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080621 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050691 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080621 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4603 %
Double Excitation Contribution : 94.5397 %
||T1||/||T2|| : 0.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.154406 |
| 1 1 | 4 5 | 48 | | -0.130534 |
| 2 2 | 1 1 | 56 | | 0.077102 |
| 3 3 | 1 1 | 61 | | 0.077094 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.575494 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.328393 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.575435 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.328358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.046735
Printed all double excitations greater than 0.194463
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= 0.526072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330217 8.985665
2 0.526174 14.317935
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= 0.526174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330217 8.985664
2 0.526174 14.317934
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.496349499707847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0016 %
Double Excitation Contribution : 3.9984 %
||T1||/||T2|| : 4.9000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.978575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070651 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130008 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061373 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.048988 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.048988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4446 %
Double Excitation Contribution : 3.5554 %
||T1||/||T2|| : 5.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.976654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.102348 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.079935 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.050613 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.079935 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.050613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037712
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330287 8.987566
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.692236920879779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0273 %
Double Excitation Contribution : 3.9727 %
||T1||/||T2|| : 4.9165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070147 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.129645 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061313 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.048821 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.048821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039863
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.729364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3089432071 8.4067723076
2 0.4286747965 11.6648345889
3 0.7332199009 19.9519284350
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.713580706354023
@@ 1 2 -121.593849116954715
@@ 1 3 -121.289304012514833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.0943 % / 0.6932 %
||T1||/||T2|| : 11.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051559 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033605 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024621 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6251 %
Double Excitation Contribution (+/-): 0.0346 % / 0.3403 %
||T1||/||T2|| : 16.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024943 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014222 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023810 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012352 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023810 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.5844 % / 1.2151 %
||T1||/||T2|| : 7.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.975982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.042986 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049874 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026846 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
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= 0.733220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308943 8.406772
2 0.428675 11.664851
3 0.733233 19.952287
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.289290832124067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2125 %
Double Excitation Contribution (+/-): 0.0943 % / 0.6932 %
||T1||/||T2|| : 11.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051559 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033605 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024621 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6251 %
Double Excitation Contribution (+/-): 0.0346 % / 0.3403 %
||T1||/||T2|| : 16.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024943 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014222 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023810 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012352 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023810 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.5844 % / 1.2151 %
||T1||/||T2|| : 7.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.975982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.042986 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.049874 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026846 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
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= 0.428675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309042 8.409458
2 0.428665 11.664575
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.593858673807986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.0935 % / 0.6878 %
||T1||/||T2|| : 11.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051342 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033548 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024493 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0343 % / 0.3381 %
||T1||/||T2|| : 16.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.992977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024804 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.014210 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.023756 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012291 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.023756 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012204
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309077 8.410409
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.713447071708600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.0933 % / 0.6860 %
||T1||/||T2|| : 11.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051271 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033530 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024454 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.745172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065543334 8.3417677469
2 0.6608004429 17.9812947392
3 0.7440175377 20.2457470763
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.715969580078195
@@ 2 2 -121.361723470512516
@@ 2 3 -121.278506375799196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086809 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7124 %
Double Excitation Contribution : 9.2876 %
||T1||/||T2|| : 3.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.946836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131998 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6486 %
Double Excitation Contribution : 32.3514 %
||T1||/||T2|| : 1.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.800303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481902 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.164498
Printed all double excitations greater than 0.113757
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= 0.744018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306555 8.341776
2 0.660802 17.981336
3 0.744022 20.245858
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.278502302021053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086808 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7126 %
Double Excitation Contribution : 9.2874 %
||T1||/||T2|| : 3.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.946838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131990 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6484 %
Double Excitation Contribution : 32.3516 %
||T1||/||T2|| : 1.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.800304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481904 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.164497
Printed all double excitations greater than 0.113757
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= 0.660802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306581 8.342486
2 0.660911 17.984304
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= 0.660911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306581 8.342486
2 0.660911 17.984300
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.361613028642125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8548 %
Double Excitation Contribution : 5.1452 %
||T1||/||T2|| : 4.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086523 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160287 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7831 %
Double Excitation Contribution : 9.2169 %
||T1||/||T2|| : 3.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.947209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.130259 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189313 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.124875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.190560
Printed all double excitations greater than 0.060719
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306679 8.345168
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.715844618915710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9005 %
Double Excitation Contribution : 5.0995 %
||T1||/||T2|| : 4.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085523 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159721 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045164
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.735261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464835692 6.7071591039
2 0.5687117560 15.4754340978
3 0.7180663054 19.5395781254
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.776040344226018
@@ 2 2 -121.453812157439472
@@ 2 3 -121.304457608027519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4601 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4917 %
||T1||/||T2|| : 13.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019851 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044259 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022895 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4195 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5105 %
||T1||/||T2|| : 13.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.977537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017771 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035476 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025633 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.6210 %
Double Excitation Contribution (+/-): 0.3492 % / 58.0298 %
||T1||/||T2|| : 0.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.136743 |
| 2 1 | 1 4 | 16 | | 0.611206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.710631 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.205245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.129029
Printed all double excitations greater than 0.152812
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= 0.718066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246483 6.707148
2 0.568719 15.475621
3 0.718301 19.545960
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= 0.718301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246483 6.707148
2 0.568719 15.475619
3 0.718299 19.545910
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.304224930624628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4602 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4917 %
||T1||/||T2|| : 13.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019840 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044258 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022892 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4196 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5104 %
||T1||/||T2|| : 13.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.977541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017772 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035469 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025632 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1227 %
Double Excitation Contribution (+/-): 0.3507 % / 57.5265 %
||T1||/||T2|| : 0.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.136399 |
| 2 1 | 1 4 | 16 | | 0.615222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.707387 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.204457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.129804
Printed all double excitations greater than 0.152154
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= 0.568719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246505 6.707739
2 0.568806 15.477994
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.453718081470143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4620 %
Double Excitation Contribution (+/-): 0.0479 % / 0.4901 %
||T1||/||T2|| : 13.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019771 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044197 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022890 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4226 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5080 %
||T1||/||T2|| : 13.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.977581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017709 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035376 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025604 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019165 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015197
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246549 6.708940
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.775974915162550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4865 %
||T1||/||T2|| : 13.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019579 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044060 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022866 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.015988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.745172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065543334 8.3417677469
2 0.6608004429 17.9812947392
3 0.7440175377 20.2457470763
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.715969580078195
@@ 3 2 -121.361723470512516
@@ 3 3 -121.278506375799196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086809 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7124 %
Double Excitation Contribution : 9.2876 %
||T1||/||T2|| : 3.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.946836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131998 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6486 %
Double Excitation Contribution : 32.3514 %
||T1||/||T2|| : 1.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.800303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481902 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.164498
Printed all double excitations greater than 0.113757
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= 0.744018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306555 8.341776
2 0.660802 17.981336
3 0.744022 20.245858
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.278502302021053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution : 5.1573 %
||T1||/||T2|| : 4.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086808 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160436 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7126 %
Double Excitation Contribution : 9.2874 %
||T1||/||T2|| : 3.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.946838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.131990 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189757 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6484 %
Double Excitation Contribution : 32.3516 %
||T1||/||T2|| : 1.4460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.800304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.481904 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.196750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.164497
Printed all double excitations greater than 0.113757
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= 0.660802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306581 8.342486
2 0.660911 17.984304
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= 0.660911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306581 8.342486
2 0.660911 17.984300
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.361613028642111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8548 %
Double Excitation Contribution : 5.1452 %
||T1||/||T2|| : 4.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086523 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.160287 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.077046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7831 %
Double Excitation Contribution : 9.2169 %
||T1||/||T2|| : 3.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.947209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.130259 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.189313 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.124875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.190560
Printed all double excitations greater than 0.060719
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306679 8.345168
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.715844618915710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9005 %
Double Excitation Contribution : 5.0995 %
||T1||/||T2|| : 4.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.085523 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.159721 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.076975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.735261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464835692 6.7071591039
2 0.5687117560 15.4754340978
3 0.7180663054 19.5395781254
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.776040344226018
@@ 3 2 -121.453812157439472
@@ 3 3 -121.304457608027519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4601 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4917 %
||T1||/||T2|| : 13.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019851 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044259 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022895 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4195 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5105 %
||T1||/||T2|| : 13.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.977537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017771 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035476 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025633 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.6210 %
Double Excitation Contribution (+/-): 0.3492 % / 58.0298 %
||T1||/||T2|| : 0.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.136743 |
| 3 1 | 1 4 | 16 | | 0.611206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.710631 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.205245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.129029
Printed all double excitations greater than 0.152812
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= 0.718066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246483 6.707148
2 0.568719 15.475621
3 0.718301 19.545960
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= 0.718301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246483 6.707148
2 0.568719 15.475619
3 0.718299 19.545910
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.304224930624642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4602 %
Double Excitation Contribution (+/-): 0.0481 % / 0.4917 %
||T1||/||T2|| : 13.5739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019840 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044258 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022892 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4196 %
Double Excitation Contribution (+/-): 0.0700 % / 0.5104 %
||T1||/||T2|| : 13.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.977541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017772 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035469 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025632 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019178 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1227 %
Double Excitation Contribution (+/-): 0.3507 % / 57.5265 %
||T1||/||T2|| : 0.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.136399 |
| 3 1 | 1 4 | 16 | | 0.615222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.707387 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.204457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.129804
Printed all double excitations greater than 0.152154
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= 0.568719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246505 6.707739
2 0.568806 15.477994
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.453718081470143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4620 %
Double Excitation Contribution (+/-): 0.0479 % / 0.4901 %
||T1||/||T2|| : 13.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019771 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044197 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022890 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4226 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5080 %
||T1||/||T2|| : 13.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.977581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017709 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035376 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025604 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.019165 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015197
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246549 6.708940
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.775974915162550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4659 %
Double Excitation Contribution (+/-): 0.0476 % / 0.4865 %
||T1||/||T2|| : 13.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019579 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.044060 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.022866 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.914026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6592901064 17.9401963923
2 0.8772171900 23.8702939924
3 0.8904518353 24.2304270107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.363233807017835
@@ 4 2 -121.145306723469488
@@ 4 3 -121.132072078165223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8257 %
Double Excitation Contribution : 92.1743 %
||T1||/||T2|| : 0.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.064602 |
| 3 2 | 1 1 | 11 | | -0.064602 |
| 4 1 | 1 5 | 9 | | -0.263357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872588 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271336 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.055949
Printed all double excitations greater than 0.192015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2103 %
Double Excitation Contribution : 26.7897 %
||T1||/||T2|| : 1.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.854353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.361824 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.176088 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.176088 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195701 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.171126
Printed all double excitations greater than 0.103517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9321 %
Double Excitation Contribution : 92.0679 %
||T1||/||T2|| : 0.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.198501 |
| 3 2 | 1 1 | 11 | | -0.198501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.673704 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.673704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.056328
Printed all double excitations greater than 0.191904
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= 0.890452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659570 17.947808
2 0.877297 23.872469
3 0.890602 24.234526
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= 0.890602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659568 17.947760
2 0.877297 23.872455
3 0.890602 24.234501
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.131922379608767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8472 %
Double Excitation Contribution : 92.1528 %
||T1||/||T2|| : 0.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.064650 |
| 3 2 | 1 1 | 11 | | -0.064650 |
| 4 1 | 1 5 | 9 | | -0.263740 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872363 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271516 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.056026
Printed all double excitations greater than 0.191993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2486 %
Double Excitation Contribution : 26.7514 %
||T1||/||T2|| : 1.6547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.854569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.361983 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.175477 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.175477 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195584 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.171171
Printed all double excitations greater than 0.103444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9559 %
Double Excitation Contribution : 92.0441 %
||T1||/||T2|| : 0.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.198799 |
| 3 2 | 1 1 | 11 | | -0.198799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.673623 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.673623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.056412
Printed all double excitations greater than 0.191879
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= 0.877297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659724 17.952004
2 0.877341 23.873655
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.145183194451519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8594 %
Double Excitation Contribution : 92.1406 %
||T1||/||T2|| : 0.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.064685 |
| 3 2 | 1 1 | 11 | | -0.064685 |
| 4 1 | 1 5 | 9 | | -0.263954 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.872240 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.271610 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.271610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.056069
Printed all double excitations greater than 0.191980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2717 %
Double Excitation Contribution : 26.7283 %
||T1||/||T2|| : 1.6557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.854699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.362055 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.175128 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.175128 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.195520 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.119779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.171198
Printed all double excitations greater than 0.103399
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.662064 18.015687
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.662064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.662041 18.015056
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.360482773161664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0472 %
Double Excitation Contribution : 91.9528 %
||T1||/||T2|| : 0.2958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.065209 |
| 3 2 | 1 1 | 11 | | -0.065209 |
| 4 1 | 1 5 | 9 | | -0.267219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.870392 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.273000 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.273000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.056735
Printed all double excitations greater than 0.191784
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.919347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459934867 17.5783769642
2 0.8223724995 22.3778940489
3 0.8988674988 24.4594288639
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.376530426742903
@@ 4 2 -121.200151413914583
@@ 4 3 -121.123656414651890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5915 %
Double Excitation Contribution (+/-): 0.2562 % / 96.1523 %
||T1||/||T2|| : 0.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.131376 |
| 3 2 | 1 1 | 11 | | -0.131376 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906929 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251114 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.037903
Printed all double excitations greater than 0.196376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4178 %
Double Excitation Contribution (+/-): 0.0561 % / 0.5261 %
||T1||/||T2|| : 13.0676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.987867 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020765 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020765 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028192 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030067 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8726 %
Double Excitation Contribution (+/-): 0.4002 % / 61.7272 %
||T1||/||T2|| : 0.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.432108 |
| 3 2 | 1 1 | 11 | | 0.432108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.549811 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.549811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.123081
Printed all double excitations greater than 0.157642
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= 0.898867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646262 17.585682
2 0.822378 22.378049
3 0.898986 24.462663
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= 0.898986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646260 17.585641
2 0.822378 22.378048
3 0.898986 24.462654
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.123537900923523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5978 %
Double Excitation Contribution (+/-): 0.2561 % / 96.1462 %
||T1||/||T2|| : 0.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.131492 |
| 3 2 | 1 1 | 11 | | -0.131492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906839 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251233 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.037936
Printed all double excitations greater than 0.196369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4180 %
Double Excitation Contribution (+/-): 0.0561 % / 0.5259 %
||T1||/||T2|| : 13.0703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.987862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020740 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020740 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028190 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030065 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9694 %
Double Excitation Contribution (+/-): 0.3997 % / 61.6309 %
||T1||/||T2|| : 0.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.432662 |
| 3 2 | 1 1 | 11 | | 0.432662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.549379 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.549379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.123239
Printed all double excitations greater than 0.157519
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= 0.822378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647234 17.612141
2 0.822412 22.378959
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.200112264134390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6234 %
Double Excitation Contribution (+/-): 0.2554 % / 96.1212 %
||T1||/||T2|| : 0.1939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.131956 |
| 3 2 | 1 1 | 11 | | -0.131956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.906409 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.251828 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.251828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.038070
Printed all double excitations greater than 0.196343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0559 % / 0.5250 %
||T1||/||T2|| : 13.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.987861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.020730 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.020730 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028159 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.030054 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.024866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649262 17.667310
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649240 17.666733
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.373283417928207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6751 %
Double Excitation Contribution (+/-): 0.2539 % / 96.0710 %
||T1||/||T2|| : 0.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.132893 |
| 3 2 | 1 1 | 11 | | -0.132893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.905578 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.252959 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.252959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.038341
Printed all double excitations greater than 0.196290
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.7746574869
Total MP2 energy: -122.0056916144
Total CC2 energy: -122.0068604133
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3317916 | 9.02851 | 72819.829 | 98.00 |
| ^1A1 | 2 | 0.5322265 | 14.48262 | 116810.206 | 98.73 |
| ^1A1 | 3 | 0.7536597 | 20.50812 | 165409.192 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3082620 | 8.38823 | 67655.678 | 99.59 |
| ^3A1 | 2 | 0.4241501 | 11.54171 | 93090.182 | 99.84 |
| ^3A1 | 3 | 0.7246671 | 19.71919 | 159046.038 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3109080 | 8.46024 | 68236.422 | 97.69 |
| ^1B1 | 2 | 0.6716316 | 18.27603 | 147406.101 | 98.11 |
| ^1B1 | 3 | 0.7372417 | 20.06137 | 161805.839 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2436826 | 6.63094 | 53482.152 | 99.74 |
| ^3B1 | 2 | 0.5676570 | 15.44673 | 124586.319 | 99.78 |
| ^3B1 | 3 | 0.7300343 | 19.86524 | 160224.017 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3109080 | 8.46024 | 68236.422 | 97.69 |
| ^1B2 | 2 | 0.6716316 | 18.27603 | 147406.101 | 98.11 |
| ^1B2 | 3 | 0.7372417 | 20.06137 | 161805.839 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2436826 | 6.63094 | 53482.152 | 99.74 |
| ^3B2 | 2 | 0.5676570 | 15.44673 | 124586.319 | 99.78 |
| ^3B2 | 3 | 0.7300343 | 19.86524 | 160224.017 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8700372 | 23.67492 | 190951.100 | 92.44 |
| ^1A2 | 2 | 0.9631506 | 26.20866 | 211387.128 | 94.47 |
| ^1A2 | 3 | 0.9662595 | 26.29326 | 212069.454 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8215384 | 22.35520 | 180306.838 | 99.82 |
| ^3A2 | 2 | 0.9553209 | 25.99560 | 209668.704 | 98.81 |
| ^3A2 | 3 | 0.9629169 | 26.20230 | 211335.832 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6750688575
2 ^1A1 -121.4746339508
3 ^1A1 -121.2532006738
1 ^3A1 -121.6985984613
2 ^3A1 -121.5827103326
3 ^3A1 -121.2821933367
1 ^1B1 -121.6959523967
2 ^1B1 -121.3352287932
3 ^1B1 -121.2696187584
1 ^3B1 -121.7631777986
2 ^3B1 -121.4392033703
3 ^3B1 -121.2768260710
1 ^1B2 -121.6959523967
2 ^1B2 -121.3352287932
3 ^1B2 -121.2696187584
1 ^3B2 -121.7631777986
2 ^3B2 -121.4392033703
3 ^3B2 -121.2768260710
1 ^1A2 -121.1368231789
2 ^1A2 -121.0437097828
3 ^1A2 -121.0406008753
1 ^3A2 -121.1853220057
2 ^3A2 -121.0515394948
3 ^3A2 -121.0439435011
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0068604133
Total CCSD energy: -122.0189487737
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3303510 | 8.98931 | 72503.659 | 96.45 |
| ^1A1 | 2 | 0.5274421 | 14.35243 | 115760.158 | 96.85 |
| ^1A1 | 3 | 0.7406886 | 20.15516 | 162562.349 | 5.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3088750 | 8.40492 | 67790.217 | 99.29 |
| ^3A1 | 2 | 0.4278222 | 11.64163 | 93896.113 | 99.66 |
| ^3A1 | 3 | 0.7293640 | 19.84700 | 160076.896 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3068089 | 8.34870 | 67336.776 | 95.30 |
| ^1B1 | 2 | 0.6637988 | 18.06288 | 145686.998 | 92.67 |
| ^1B1 | 3 | 0.7451724 | 20.27717 | 163546.433 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2460047 | 6.69413 | 53991.798 | 99.50 |
| ^3B1 | 2 | 0.5697387 | 15.50338 | 125043.188 | 99.49 |
| ^3B1 | 3 | 0.7352611 | 20.00747 | 161371.152 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3068089 | 8.34870 | 67336.776 | 95.30 |
| ^1B2 | 2 | 0.6637988 | 18.06288 | 145686.998 | 92.67 |
| ^1B2 | 3 | 0.7451724 | 20.27717 | 163546.433 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2460047 | 6.69413 | 53991.798 | 99.50 |
| ^3B2 | 2 | 0.5697387 | 15.50338 | 125043.188 | 99.49 |
| ^3B2 | 3 | 0.7352611 | 20.00747 | 161371.152 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6955266 | 18.92624 | 152650.435 | 11.36 |
| ^1A2 | 2 | 0.8859322 | 24.10744 | 194439.632 | 77.11 |
| ^1A2 | 3 | 0.9140255 | 24.87190 | 200605.418 | 16.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6861667 | 18.67154 | 150596.176 | 4.97 |
| ^3A2 | 2 | 0.8229945 | 22.39482 | 180626.422 | 99.50 |
| ^3A2 | 3 | 0.9193467 | 25.01670 | 201773.274 | 61.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6885977920
2 ^1A1 -121.4915066814
3 ^1A1 -121.2782602053
1 ^3A1 -121.7100738170
2 ^3A1 -121.5911266013
3 ^3A1 -121.2895847637
1 ^1B1 -121.7121398426
2 ^1B1 -121.3551499619
3 ^1B1 -121.2737763890
1 ^3B1 -121.7729440389
2 ^3B1 -121.4492100844
3 ^3B1 -121.2836876967
1 ^1B2 -121.7121398426
2 ^1B2 -121.3551499619
3 ^1B2 -121.2737763890
1 ^3B2 -121.7729440389
2 ^3B2 -121.4492100844
3 ^3B2 -121.2836876967
1 ^1A2 -121.3234222074
2 ^1A2 -121.1330166172
3 ^1A2 -121.1049232295
1 ^3A2 -121.3327821025
2 ^3A2 -121.1959542306
3 ^3A2 -121.0996020836
Total SCF energy: -121.7746574869
Total RSTAR energy: -122.0189487737
Total CC3 energy: -122.0225239135
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3302870 | 8.98757 | 72489.615 | 96.03 |
| ^1A1 | 2 | 0.5261744 | 14.31793 | 115481.934 | 96.44 |
| ^1A1 | 3 | 0.7041075 | 19.15974 | 154533.729 | 5.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3090768 | 8.41041 | 67834.525 | 99.22 |
| ^3A1 | 2 | 0.4286652 | 11.66457 | 94081.145 | 99.63 |
| ^3A1 | 3 | 0.7332331 | 19.95229 | 160926.059 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3066793 | 8.34517 | 67308.324 | 94.90 |
| ^1B1 | 2 | 0.6609109 | 17.98430 | 145053.171 | 90.78 |
| ^1B1 | 3 | 0.7440216 | 20.24586 | 163293.867 | 67.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2465490 | 6.70894 | 54111.250 | 99.47 |
| ^3B1 | 2 | 0.5688058 | 15.47799 | 124838.449 | 99.42 |
| ^3B1 | 3 | 0.7182990 | 19.54591 | 157648.403 | 42.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3066793 | 8.34517 | 67308.324 | 94.90 |
| ^1B2 | 2 | 0.6609109 | 17.98430 | 145053.171 | 90.78 |
| ^1B2 | 3 | 0.7440216 | 20.24586 | 163293.867 | 67.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2465490 | 6.70894 | 54111.250 | 99.47 |
| ^3B2 | 2 | 0.5688058 | 15.47799 | 124838.449 | 99.42 |
| ^3B2 | 3 | 0.7182990 | 19.54591 | 157648.403 | 42.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6620411 | 18.01506 | 145301.234 | 8.05 |
| ^1A2 | 2 | 0.8773407 | 23.87366 | 192554.029 | 73.27 |
| ^1A2 | 3 | 0.8906015 | 24.23450 | 195464.442 | 7.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6492405 | 17.66673 | 142491.817 | 3.68 |
| ^3A2 | 2 | 0.8224116 | 22.37896 | 180498.492 | 99.42 |
| ^3A2 | 3 | 0.8989860 | 24.46265 | 197304.622 | 37.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.6922369209
2 ^1A1 -121.4963494997
3 ^1A1 -121.3184164282
1 ^3A1 -121.7134470717
2 ^3A1 -121.5938586738
3 ^3A1 -121.2892908321
1 ^1B1 -121.7158446189
2 ^1B1 -121.3616130286
3 ^1B1 -121.2785023020
1 ^3B1 -121.7759749152
2 ^3B1 -121.4537180815
3 ^3B1 -121.3042249306
1 ^1B2 -121.7158446189
2 ^1B2 -121.3616130286
3 ^1B2 -121.2785023020
1 ^3B2 -121.7759749152
2 ^3B2 -121.4537180815
3 ^3B2 -121.3042249306
1 ^1A2 -121.3604827732
2 ^1A2 -121.1451831945
3 ^1A2 -121.1319223796
1 ^3A2 -121.3732834179
2 ^3A2 -121.2001122641
3 ^3A2 -121.1235379009
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1263.936 164.924
Date and time (Linux) : Wed Oct 9 15:31:19 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 4 seconds
Total wall time used in DALTON: 2 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 15:31:19 2019
Host name : nazare076.cluster
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