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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 15:30:41 2019
Host name : nazare078.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 1.700
*******************************************************************
*********** 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 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 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 -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583
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: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:30:41 2019
Host name : nazare078.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 -123.375161675 2.82D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.991252
@ MULPOP B -0.02; F 0.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.745898578 8.20D-01 -3.71D-01 5 1 1 0
Virial theorem: -V/T = 1.970794
@ MULPOP B -0.31; F 0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.772250641 2.21D-01 -2.64D-02 5 1 1 0
Virial theorem: -V/T = 1.982262
@ MULPOP B -0.47; F 0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.775337836 5.54D-02 -3.09D-03 5 1 1 0
Virial theorem: -V/T = 1.979778
@ MULPOP B -0.45; F 0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.775604779 1.02D-02 -2.67D-04 5 1 1 0
Virial theorem: -V/T = 1.980248
@ MULPOP B -0.46; F 0.46;
-----------------------------------------------------------------------------
@ 6 -123.775622222 1.44D-03 -1.74D-05 5 1 1 0
Virial theorem: -V/T = 1.980191
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 7 -123.775622612 2.83D-04 -3.90D-07 5 1 1 0
Virial theorem: -V/T = 1.980202
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 8 -123.775622620 2.71D-05 -8.33D-09 5 1 1 0
Virial theorem: -V/T = 1.980199
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 9 -123.775622620 2.16D-06 -7.86D-11 5 1 1 0
Virial theorem: -V/T = 1.980199
@ MULPOP B -0.47; F 0.47;
-----------------------------------------------------------------------------
@ 10 -123.775622620 3.45D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.775622620301 3.45D-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 -26.44878656 -7.66379724 -1.91807821 -0.99536530 -0.36076158
0.24001887 0.45860022 0.88418358 0.90789604 1.39496819
1.76619464 2.32153910 2.74977647 3.85550067 5.12563695
7.99068688
2 B1 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170
4.22878853
3 B2 -0.91673095 0.17172074 0.53843077 1.20693086 1.43010170
4.22878853
4 A2 0.88418358 3.85550067
E(LUMO) : 0.17172074 au (symmetry 2)
- E(HOMO) : -0.36076158 au (symmetry 1)
------------------------------------------
gap : 0.53248232 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.775622620301
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.246210855595
@ Final gradient norm: 0.000000344662
Date and time (Linux) : Wed Oct 9 15:30:41 2019
Host name : nazare078.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 -0.0003 1.0065 -0.0361 0.0030 -0.0440 -0.0828 0.3187
2 B :s -0.0010 0.0394 0.4841 -0.5273 0.5617 -0.2907 1.5559
3 B :s 0.0006 -0.0182 -0.2637 0.3130 0.3270 1.1659 -2.7652
4 B :pz -0.0011 0.0261 0.4265 -0.5104 -0.5874 0.1543 -1.0104
5 B :pz 0.0008 -0.0128 -0.2128 0.2806 0.1418 1.1018 1.0120
6 B :dxx 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260
7 B :dyy 0.0002 -0.0028 -0.0192 0.0203 0.0154 -0.0560 0.2260
8 B :dzz -0.0002 0.0022 0.0488 -0.0515 -0.0337 0.0080 0.1880
9 F :s 1.0010 -0.0009 0.0076 -0.0126 -0.0094 0.0276 -0.0427
10 F :s 0.0069 0.0189 0.9735 0.2214 -0.1671 -0.1872 -0.1297
11 F :s -0.0025 -0.0332 -0.3879 0.4372 0.0741 -0.8110 0.4661
12 F :pz -0.0022 -0.0166 -0.2432 0.9704 0.1016 -0.0780 0.1125
13 F :pz 0.0013 0.0152 0.1504 -0.2050 -0.0617 -0.0411 -0.3324
14 F :dxx -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120
15 F :dyy -0.0010 -0.0005 0.0011 0.0025 0.0035 0.0161 -0.0120
16 F :dzz -0.0006 0.0031 0.0214 -0.0219 -0.0087 0.0040 0.0078
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.2741 0.9623 -0.3204 0.1188 -1.6623 0.0000
2 B :s 0.0000 1.1753 4.4262 0.1742 -0.8586 -5.6703 0.0000
3 B :s -0.0000 -0.1007 -2.4505 1.5343 -0.1440 3.6255 -0.0000
4 B :pz 0.0000 -0.1167 0.5075 -0.8783 -1.1046 -3.5939 0.0000
5 B :pz -0.0000 0.5294 -0.7729 0.7089 0.6721 1.4351 -0.0000
6 B :dxx 0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 0.1039
7 B :dyy -0.4963 -0.4201 -0.2353 -0.4826 0.5359 0.0102 -0.1039
8 B :dzz -0.0000 0.4752 -0.7831 -0.7506 -0.1697 -0.7565 0.0000
9 F :s 0.0000 0.0401 -0.0506 0.3577 0.5652 -0.3070 0.0000
10 F :s 0.0000 0.2636 -0.4088 1.5387 2.2948 -0.9646 0.0000
11 F :s -0.0000 -1.3078 0.4246 -1.2281 -2.2063 5.2075 -0.0000
12 F :pz -0.0000 -0.4658 -0.5092 0.5838 -0.9756 -0.7638 -0.0000
13 F :pz 0.0000 0.5236 1.8420 -0.9987 1.2005 -1.0051 0.0000
14 F :dxx 0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 -0.5066
15 F :dyy -0.0202 0.0006 -0.0327 0.0798 0.0794 0.0593 0.5066
16 F :dzz -0.0000 0.0146 0.0016 0.0740 0.1588 -0.2845 -0.0000
Orbital 15
1 B :s -2.3630
2 B :s -7.9450
3 B :s 4.5647
4 B :pz -3.9644
5 B :pz 1.9466
6 B :dxx 0.2297
7 B :dyy 0.2297
8 B :dzz -0.2665
9 F :s -0.3810
10 F :s -1.3651
11 F :s 5.3993
12 F :pz -0.4593
13 F :pz -1.9370
14 F :dxx -0.3155
15 F :dyy -0.3155
16 F :dzz 0.6536
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734
2 B :px 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182
3 B :dxz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681
4 F :px -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042
5 F :px 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086
6 F :dxz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3525 -0.3517 1.8040 0.9496 -0.3829 0.9734
2 B :py 0.1607 -0.8118 -1.5874 -0.1679 -0.2227 -0.4182
3 B :dyz -0.0708 -0.0239 -0.1246 1.5052 -0.1779 0.5681
4 F :py -0.9334 0.3392 -0.2482 -0.2152 -1.3172 0.1042
5 F :py 0.1051 0.2016 -0.1125 -1.2168 2.0506 -0.8086
6 F :dyz 0.0363 -0.0008 -0.0416 -0.0456 0.0474 1.0813
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9925 -0.2079
2 F :dxy -0.0404 1.0132
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:30:41 2019
Host name : nazare078.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 : -124.0205029210130760
Iter. 1: Coupled cluster CC2 energy : -124.0203727726621423
Iter. 2: Coupled cluster CC2 energy : -124.0221605773026283
Iter. 3: Coupled cluster CC2 energy : -124.0224889949241458
Iter. 4: Coupled cluster CC2 energy : -124.0224660968698629
Iter. 5: Coupled cluster CC2 energy : -124.0224641382915394
Iter. 6: Coupled cluster CC2 energy : -124.0224649181737107
Iter. 7: Coupled cluster CC2 energy : -124.0224648616714376
Iter. 8: Coupled cluster CC2 energy : -124.0224648147113271
Iter. 9: Coupled cluster CC2 energy : -124.0224648157852556
CC2 energy converged to within 0.10D-07 is -124.022464815785
Final 2-norm of the CC vector function: 2.59356196D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total MP2 energy: -124.0205029210
Total CC2 energy: -124.0224648158
+--------------------------------------------+
! 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 0.3656973955 9.9511323339
2 0.5751084643 15.6494973840
3 0.6982375799 19.0000110566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.656767420271009
@@ 1 2 -123.447356351501739
@@ 1 3 -123.324227235881025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7573 %
Double Excitation Contribution : 2.2427 %
||T1||/||T2|| : 6.6022
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 | | 0.986347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.048985 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.095513 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.030702 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.040976 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.040976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2426 %
Double Excitation Contribution : 1.7574 %
||T1||/||T2|| : 7.4768
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 | | 0.982293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.052616 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.031583 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.055361 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028249 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.031563 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.055354 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5996 %
Double Excitation Contribution : 3.4004 %
||T1||/||T2|| : 5.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.670350 |
| 3 3 | 1 1 | 61 | | -0.670360 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.055769 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.037044 |
| 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.040099 |
| 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.040101 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055770 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.037044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036881
--------------------------
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. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3332585669 9.0684269049
2 0.4622670836 12.5789272207
3 0.6527549924 17.7623668940
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.689206248897193
@@ 1 2 -123.560197732138178
@@ 1 3 -123.369709823355180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5433 %
Double Excitation Contribution (+/-): 0.0966 % / 0.3600 %
||T1||/||T2|| : 14.7643
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 | | 0.989632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033081 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.021805 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019466 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8259 %
Double Excitation Contribution (+/-): 0.0293 % / 0.1448 %
||T1||/||T2|| : 23.9479
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 | | 0.992399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.010327 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.010268 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015102 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199826
Printed all double excitations greater than 0.008344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9984 %
Double Excitation Contribution (+/-): 0.4496 % / 0.5520 %
||T1||/||T2|| : 9.9420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.659287 |
| 2 2 | 2 1 | 57 | | -0.218852 |
| 3 3 | 1 1 | 61 | | 0.659391 |
| 3 3 | 2 1 | 62 | | -0.218889 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021513 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.038389 |
| 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020016
*******************************************************************************
--------------------------
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 0.2967683682 8.0754780875
2 0.5505433324 14.9810461423
3 0.7424796302 20.2038984848
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.725696447621161
@@ 2 2 -123.471921483379603
@@ 2 3 -123.279985185608453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6375 %
Double Excitation Contribution : 2.3625 %
||T1||/||T2|| : 6.4287
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052319 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.074677 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.038600 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.053492 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.038169 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.038600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7254 %
Double Excitation Contribution : 2.2746 %
||T1||/||T2|| : 6.5547
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 | | 0.980017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.108858 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | 1413 | 0.033642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4666 %
Double Excitation Contribution : 4.5334 %
||T1||/||T2|| : 4.5890
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 | | -0.945571 |
| 2 1 | 2 4 | 17 | | 0.225043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.043608 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088742 |
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.046400 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.054154 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077072 |
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.043506 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.053696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
*******************************************************************************
--------------------------
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 0.1935859848 5.2677426091
2 0.5003965123 13.6164817527
3 0.7239593650 19.6999364331
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.828878831021655
@@ 2 2 -123.522068303514033
@@ 2 3 -123.298505450796753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7335 %
Double Excitation Contribution (+/-): 0.0493 % / 0.2172 %
||T1||/||T2|| : 19.3449
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 | | 0.950884 |
| 2 1 | 2 5 | 22 | | -0.300583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010830 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021958 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.011021 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.011068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7521 %
Double Excitation Contribution (+/-): 0.0460 % / 0.2019 %
||T1||/||T2|| : 20.0594
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 | | 0.295349 |
| 2 1 | 2 5 | 22 | | 0.953372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013100 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010641 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015114 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015725 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012979 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199752
Printed all double excitations greater than 0.009958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4500 %
Double Excitation Contribution (+/-): 0.5181 % / 1.0319 %
||T1||/||T2|| : 7.9697
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 | | -0.943566 |
| 2 1 | 2 4 | 17 | | 0.278886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034603 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | -0.029103 |
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.026279 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032556 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.037702 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.026284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024900
*******************************************************************************
--------------------------
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 0.2967683682 8.0754780875
2 0.5505433324 14.9810461423
3 0.7424796302 20.2038984848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.725696447621161
@@ 3 2 -123.471921483379603
@@ 3 3 -123.279985185608453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6375 %
Double Excitation Contribution : 2.3625 %
||T1||/||T2|| : 6.4287
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 | | 0.980276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052319 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.074677 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.038600 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.053492 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.038169 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.038600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7254 %
Double Excitation Contribution : 2.2746 %
||T1||/||T2|| : 6.5547
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 | | 0.980017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.108858 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | 1413 | 0.033642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4666 %
Double Excitation Contribution : 4.5334 %
||T1||/||T2|| : 4.5890
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 | | -0.945571 |
| 3 1 | 2 4 | 17 | | 0.225043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | 0.043608 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077072 |
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.043506 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.053696 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088742 |
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.046400 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.054154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042583
*******************************************************************************
--------------------------
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 0.1935859848 5.2677426091
2 0.5003965123 13.6164817527
3 0.7239593650 19.6999364331
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.828878831021655
@@ 3 2 -123.522068303514033
@@ 3 3 -123.298505450796753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7335 %
Double Excitation Contribution (+/-): 0.0493 % / 0.2172 %
||T1||/||T2|| : 19.3449
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 | | 0.950884 |
| 3 1 | 2 5 | 22 | | -0.300583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010830 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.021958 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.011021 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.011068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7521 %
Double Excitation Contribution (+/-): 0.0460 % / 0.2019 %
||T1||/||T2|| : 20.0594
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 | | 0.295349 |
| 3 1 | 2 5 | 22 | | 0.953372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.013100 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010641 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015114 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015725 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012979 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.015743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199752
Printed all double excitations greater than 0.009958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4500 %
Double Excitation Contribution (+/-): 0.5181 % / 1.0319 %
||T1||/||T2|| : 7.9697
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 | | -0.943566 |
| 3 1 | 2 4 | 17 | | 0.278886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.037702 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | 0.026284 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034603 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | -0.029103 |
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | 0.026279 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024900
*******************************************************************************
--------------------------
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. 16
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 0.6965912422 18.9552119278
2 0.6982386352 19.0000397736
3 0.8794885934 23.9321020220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.325873573621223
@@ 4 2 -123.324226180549260
@@ 4 3 -123.142976222433802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4355 %
Double Excitation Contribution : 3.5645 %
||T1||/||T2|| : 5.2014
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 | | -0.667568 |
| 3 2 | 1 1 | 11 | | 0.667568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.050454 |
| 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | 0.037962 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.050454 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.050454 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.050454 |
| 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | -0.037962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6916 %
Double Excitation Contribution : 4.3084 %
||T1||/||T2|| : 4.7128
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 | | 0.667191 |
| 3 2 | 1 1 | 11 | | 0.667191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.066057 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.058388 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.052627 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.052627 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.058388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8174 %
Double Excitation Contribution : 14.1826 %
||T1||/||T2|| : 2.4599
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 | | -0.923925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.345314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.185275
Printed all double excitations greater than 0.075319
*******************************************************************************
--------------------------
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. 16
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 0.6748773725 18.3643474788
2 0.6945601256 18.8999424341
3 0.8518798897 23.1808309787
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.347587443245189
@@ 4 2 -123.327904690205656
@@ 4 3 -123.170584926110905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9099 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7869 %
||T1||/||T2|| : 9.5255
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 | | 0.664046 |
| 2 3 | 2 1 | 17 | | -0.202587 |
| 3 2 | 1 1 | 11 | | 0.664046 |
| 3 2 | 2 1 | 12 | | -0.202587 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.023601 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.023601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6462 %
Double Excitation Contribution (+/-): 0.3347 % / 1.0191 %
||T1||/||T2|| : 8.5363
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 | | 0.674879 |
| 3 2 | 1 1 | 11 | | -0.674879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.030202 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.028375 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7706 %
Double Excitation Contribution (+/-): 0.0333 % / 0.1961 %
||T1||/||T2|| : 20.8537
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 | | 0.989456 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.013998 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.013998 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013787 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.016162 |
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.014512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199770
Printed all double excitations greater than 0.009580
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 : -124.0224648157852556
Iter. 1: Coupled cluster CCSD energy : -124.0286068686444594
Iter. 2: Coupled cluster CCSD energy : -124.0344405201269780
Iter. 3: Coupled cluster CCSD energy : -124.0342846654377809
Iter. 4: Coupled cluster CCSD energy : -124.0342608628647696
Iter. 5: Coupled cluster CCSD energy : -124.0342598489741022
Iter. 6: Coupled cluster CCSD energy : -124.0342514769048421
Iter. 7: Coupled cluster CCSD energy : -124.0342513941203180
Iter. 8: Coupled cluster CCSD energy : -124.0342514182655691
Iter. 9: Coupled cluster CCSD energy : -124.0342514200324899
CCSD energy converged to within 0.10D-07 is -124.034251420032
Final 2-norm of the CC vector function: 9.91089357D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0224648158
Total CCSD energy: -124.0342514200
+--------------------------------------------+
! 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 0.3654036325 9.9431386344
2 0.5679046484 15.4534715829
3 0.5793599235 15.7651854754
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.668847787578912
@@ 1 2 -123.466346771607320
@@ 1 3 -123.454891496488372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8744 %
Double Excitation Contribution : 4.1256 %
||T1||/||T2|| : 4.8207
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 | | 0.976814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.057815 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132992 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060310 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054463 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5645 %
Double Excitation Contribution : 5.4355 %
||T1||/||T2|| : 4.1710
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 | | 0.962440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.087103 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.117198 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.066991 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.117198 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.066991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2838 %
Double Excitation Contribution : 81.7162 %
||T1||/||T2|| : 0.4730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.294002 |
| 2 2 | 1 1 | 56 | | -0.209933 |
| 3 3 | 1 1 | 61 | | 0.209933 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.494346 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.393268 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.494346 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.393268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.085519
Printed all double excitations greater than 0.180794
--------------------------
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 0.3355978318 9.1320815409
2 0.4673805529 12.7180717965
3 0.6503485830 17.6968851624
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.698653588239708
@@ 1 2 -123.566870867160972
@@ 1 3 -123.383902837034782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.1117 % / 0.7171 %
||T1||/||T2|| : 10.9390
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 | | 0.988173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048298 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.032993 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026821 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4968 %
Double Excitation Contribution (+/-): 0.0346 % / 0.4686 %
||T1||/||T2|| : 14.0622
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 | | 0.990944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019238 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016555 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.035940 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.035940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.4752 % / 0.8434 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.655002 |
| 2 2 | 2 1 | 57 | | -0.226966 |
| 3 3 | 1 1 | 61 | | 0.655072 |
| 3 3 | 2 1 | 62 | | -0.226989 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.033345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
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 0.2949005962 8.0246534261
2 0.5414943805 14.7348116360
3 0.7356320335 20.0175659016
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.739350823865038
@@ 2 2 -123.492757039507097
@@ 2 3 -123.298619386499340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3963 %
Double Excitation Contribution : 4.6037 %
||T1||/||T2|| : 4.5521
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 | | 0.969155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074142 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110581 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051339 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.084694 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.047160 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7090 %
Double Excitation Contribution : 8.2910 %
||T1||/||T2|| : 3.3259
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 | | 0.950584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.230004 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.065840 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.091799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3221 %
Double Excitation Contribution : 84.6779 %
||T1||/||T2|| : 0.4254
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 | | 0.361058 |
| 2 1 | 1 4 | 16 | | 0.088537 |
| 2 1 | 3 5 | 23 | | 0.078807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.776377 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.078287
Printed all double excitations greater than 0.184041
*******************************************************************************
--------------------------
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 0.1986892927 5.4066106810
2 0.5031690583 13.6919265669
3 0.7196554405 19.5828206908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.835562127371844
@@ 2 2 -123.531082361772803
@@ 2 3 -123.314595979512475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5280 %
Double Excitation Contribution (+/-): 0.0511 % / 0.4209 %
||T1||/||T2|| : 14.5213
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 | | 0.950758 |
| 2 1 | 2 5 | 22 | | -0.297630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018470 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033323 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020090 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.014699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5802 %
||T1||/||T2|| : 12.3937
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 | | 0.289082 |
| 2 1 | 2 5 | 22 | | 0.953325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023863 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.017075 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033544 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027720 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024334 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5250 %
Double Excitation Contribution (+/-): 0.3371 % / 52.1379 %
||T1||/||T2|| : 0.9517
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 | | 0.616352 |
| 2 1 | 1 4 | 16 | | 0.280191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.624776 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.321287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.137877
Printed all double excitations greater than 0.144879
*******************************************************************************
--------------------------
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 0.2949005962 8.0246534261
2 0.5414943805 14.7348116360
3 0.7356320335 20.0175659016
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.739350823865024
@@ 3 2 -123.492757039507097
@@ 3 3 -123.298619386499354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3963 %
Double Excitation Contribution : 4.6037 %
||T1||/||T2|| : 4.5521
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 | | 0.969155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074142 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.110581 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051339 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.084694 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.047160 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7090 %
Double Excitation Contribution : 8.2910 %
||T1||/||T2|| : 3.3259
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 | | 0.950584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.230004 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.065840 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.091799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3221 %
Double Excitation Contribution : 84.6779 %
||T1||/||T2|| : 0.4254
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 | | 0.361058 |
| 3 1 | 1 4 | 16 | | 0.088537 |
| 3 1 | 3 5 | 23 | | 0.078807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.776377 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.453526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.078287
Printed all double excitations greater than 0.184041
*******************************************************************************
--------------------------
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 0.1986892927 5.4066106810
2 0.5031690583 13.6919265669
3 0.7196554405 19.5828206908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.835562127371844
@@ 3 2 -123.531082361772803
@@ 3 3 -123.314595979512461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5280 %
Double Excitation Contribution (+/-): 0.0511 % / 0.4209 %
||T1||/||T2|| : 14.5213
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 | | 0.950758 |
| 3 1 | 2 5 | 22 | | -0.297630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018470 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.033323 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020090 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.014699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3532 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5802 %
||T1||/||T2|| : 12.3937
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 | | 0.289082 |
| 3 1 | 2 5 | 22 | | 0.953325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023863 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.017075 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033544 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027720 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024334 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.026836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5250 %
Double Excitation Contribution (+/-): 0.3371 % / 52.1379 %
||T1||/||T2|| : 0.9517
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 | | 0.616352 |
| 3 1 | 1 4 | 16 | | 0.280191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.624776 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.321287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.137877
Printed all double excitations greater than 0.144879
*******************************************************************************
--------------------------
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 0.5793598388 15.7651831699
2 0.6955547731 18.9270081691
3 0.7094615709 19.3054313877
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.454891581214710
@@ 4 2 -123.338696646960443
@@ 4 3 -123.324789849143528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2696 %
Double Excitation Contribution : 87.7304 %
||T1||/||T2|| : 0.3740
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 | | -0.171969 |
| 3 2 | 1 1 | 11 | | -0.171969 |
| 4 1 | 1 5 | 9 | | -0.240844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.809903 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.322152 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.322152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.070056
Printed all double excitations greater than 0.187329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4498 %
Double Excitation Contribution : 5.5502 %
||T1||/||T2|| : 4.1252
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 | | -0.658152 |
| 3 2 | 1 1 | 11 | | 0.658152 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.073676 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.073676 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.048178 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.048178 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048178 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.194371
Printed all double excitations greater than 0.047118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2670 %
Double Excitation Contribution : 11.7330 %
||T1||/||T2|| : 2.7428
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 | | 0.632960 |
| 3 2 | 1 1 | 11 | | 0.632960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.245037 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.078697 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.078697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.187901
Printed all double excitations greater than 0.068507
*******************************************************************************
--------------------------
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 0.5689055715 15.4807080866
2 0.6738082285 18.3352545903
3 0.7056234476 19.2009907399
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.465345848483707
@@ 4 2 -123.360443191506477
@@ 4 3 -123.328627972444849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1974 %
Double Excitation Contribution (+/-): 0.4198 % / 78.3828 %
||T1||/||T2|| : 0.5186
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 | | -0.311898 |
| 3 2 | 1 1 | 11 | | 0.311898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.769852 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.297324 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.297324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.092081
Printed all double excitations greater than 0.177542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.3099 % / 1.1561 %
||T1||/||T2|| : 8.1982
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 | | 0.660674 |
| 2 3 | 2 1 | 17 | | -0.210785 |
| 3 2 | 1 1 | 11 | | 0.660674 |
| 3 2 | 2 1 | 12 | | -0.210785 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.026695 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4189 %
Double Excitation Contribution (+/-): 0.3069 % / 3.2741 %
||T1||/||T2|| : 5.1889
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 | | 0.662234 |
| 2 3 | 2 1 | 17 | | -0.200195 |
| 3 2 | 1 1 | 11 | | -0.662234 |
| 3 2 | 2 1 | 12 | | 0.200195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.133969 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038537 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.038537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037848
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 : -124.0342514200324899
Iter. 1: Coupled cluster CC3 energy : -124.0388324125893007
Iter. 2: Coupled cluster CC3 energy : -124.0387963960753979
Iter. 3: Coupled cluster CC3 energy : -124.0390313675419804
Iter. 4: Coupled cluster CC3 energy : -124.0390531023173253
Iter. 5: Coupled cluster CC3 energy : -124.0390505641296528
Iter. 6: Coupled cluster CC3 energy : -124.0390502595784881
Iter. 7: Coupled cluster CC3 energy : -124.0390502640484272
CC3 energy converged to within 0.10D-07 is -124.039050264048
Final 2-norm of the CC vector function: 3.81213414D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0342514200
Total CC3 energy: -124.0390502640
+--------------------------------------------+
! 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= 0.579360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3622893529 9.8583947760
2 0.5481747882 14.9165947763
3 0.5658693649 15.3980887000
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.676760911182271
@@ 1 2 -123.490875475835409
@@ 1 3 -123.473180899181273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3252 %
Double Excitation Contribution : 4.6748 %
||T1||/||T2|| : 4.5157
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 | | 0.974158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065038 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138335 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060698 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060305 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6359 %
Double Excitation Contribution : 86.3641 %
||T1||/||T2|| : 0.3974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.269678 |
| 2 2 | 1 1 | 56 | | -0.170154 |
| 3 3 | 1 1 | 61 | | 0.170154 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515147 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397321 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515147 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.073854
Printed all double excitations greater than 0.185865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4920 %
Double Excitation Contribution : 6.5080 %
||T1||/||T2|| : 3.7902
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 | | 0.957189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088874 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.136135 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.069348 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.136135 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.069348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193382
Printed all double excitations greater than 0.051022
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= 0.565869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362312 9.858999
2 0.548307 14.920202
3 0.565883 15.398463
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.473167154109134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3254 %
Double Excitation Contribution : 4.6746 %
||T1||/||T2|| : 4.5158
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 | | 0.974159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.065031 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138334 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060699 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060303 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6419 %
Double Excitation Contribution : 86.3581 %
||T1||/||T2|| : 0.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.269738 |
| 2 2 | 1 1 | 56 | | -0.170192 |
| 3 3 | 1 1 | 61 | | 0.170192 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515096 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397351 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515096 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.073870
Printed all double excitations greater than 0.185858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4937 %
Double Excitation Contribution : 6.5063 %
||T1||/||T2|| : 3.7907
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 | | 0.957194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.088869 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.136117 |
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.069341 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.136117 |
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.069341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193384
Printed all double excitations greater than 0.051015
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= 0.548307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362349 9.860014
2 0.548492 14.925234
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= 0.548492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362349 9.860006
2 0.548491 14.925191
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.490559575473085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3304 %
Double Excitation Contribution : 4.6696 %
||T1||/||T2|| : 4.5183
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 | | 0.974184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064957 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.138274 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060710 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.060258 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.060258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6611 %
Double Excitation Contribution : 86.3389 %
||T1||/||T2|| : 0.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 47 | | 0.269929 |
| 2 2 | 1 1 | 56 | | -0.170310 |
| 3 3 | 1 1 | 61 | | 0.170310 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.514948 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.397422 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.514948 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.397422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.073922
Printed all double excitations greater than 0.185837
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362676 9.868906
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362675 9.868893
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.676375092396881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3634 %
Double Excitation Contribution : 4.6366 %
||T1||/||T2|| : 4.5351
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 | | 0.974347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.064486 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.137956 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.060702 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.059929 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.059929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043066
--------------------------
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= 0.650349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3323343011 9.0432763523
2 0.4674548597 12.7200937894
3 0.6524079707 17.7529239519
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.706715962987559
@@ 1 2 -123.571595404301576
@@ 1 3 -123.386642293366720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0594 %
Double Excitation Contribution (+/-): 0.1293 % / 0.8113 %
||T1||/||T2|| : 10.2623
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 | | 0.987637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049954 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033616 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029647 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4317 %
Double Excitation Contribution (+/-): 0.0397 % / 0.5285 %
||T1||/||T2|| : 13.2278
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 | | 0.990766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020906 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016764 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038009 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3253 %
Double Excitation Contribution (+/-): 0.6436 % / 1.0311 %
||T1||/||T2|| : 7.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.653273 |
| 2 2 | 2 1 | 57 | | -0.227972 |
| 3 3 | 1 1 | 61 | | 0.653324 |
| 3 3 | 2 1 | 62 | | -0.227989 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025882
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= 0.652408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332331 9.043194
2 0.467454 12.720083
3 0.652412 17.753029
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.386638419072753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0594 %
Double Excitation Contribution (+/-): 0.1293 % / 0.8113 %
||T1||/||T2|| : 10.2623
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 | | 0.987637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049954 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033616 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029647 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4317 %
Double Excitation Contribution (+/-): 0.0397 % / 0.5285 %
||T1||/||T2|| : 13.2278
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 | | 0.990766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020906 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016764 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038009 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3253 %
Double Excitation Contribution (+/-): 0.6436 % / 1.0311 %
||T1||/||T2|| : 7.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.653273 |
| 2 2 | 2 1 | 57 | | -0.227972 |
| 3 3 | 1 1 | 61 | | 0.653324 |
| 3 3 | 2 1 | 62 | | -0.227989 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.041465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025882
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= 0.467454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332681 9.052718
2 0.467521 12.721901
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.571528995633997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.1283 % / 0.8061 %
||T1||/||T2|| : 10.2971
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 | | 0.987670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049845 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033590 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029497 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4348 %
Double Excitation Contribution (+/-): 0.0394 % / 0.5258 %
||T1||/||T2|| : 13.2637
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 | | 0.990776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.020807 |
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016754 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.037938 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015036
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332910 9.058955
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332910 9.058948
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.706140041127369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0700 %
Double Excitation Contribution (+/-): 0.1276 % / 0.8024 %
||T1||/||T2|| : 10.3211
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 | | 0.987685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.049771 |
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033577 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029393 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
*******************************************************************************
--------------------------
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= 0.735632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2925175486 7.9598074036
2 0.5393410152 14.6762155839
3 0.6966544114 18.9569308496
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.746532715431485
@@ 2 2 -123.499709248881857
@@ 2 3 -123.342395852667892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9321 %
Double Excitation Contribution : 5.0679 %
||T1||/||T2|| : 4.3281
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 | | 0.966984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082909 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114241 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051957 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086155 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046324 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045383 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6819 %
Double Excitation Contribution : 9.3181 %
||T1||/||T2|| : 3.1196
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 | | 0.945459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.246075 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069528 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2282 %
Double Excitation Contribution : 93.7718 %
||T1||/||T2|| : 0.2577
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 | | 0.221462 |
| 2 1 | 1 5 | 21 | | 0.055392 |
| 2 1 | 3 5 | 23 | | 0.077498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.837165 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.449721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.049913
Printed all double excitations greater than 0.193672
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= 0.696654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292581 7.961539
2 0.539392 14.677602
3 0.697246 18.973034
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= 0.697246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292580 7.961515
2 0.539391 14.677582
3 0.697237 18.972795
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.341812861213413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9381 %
Double Excitation Contribution : 5.0619 %
||T1||/||T2|| : 4.3307
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 | | 0.967013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082777 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114195 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051946 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086141 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046319 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045335 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6908 %
Double Excitation Contribution : 9.3092 %
||T1||/||T2|| : 3.1212
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 | | 0.945506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245940 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069493 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2769 %
Double Excitation Contribution : 93.7231 %
||T1||/||T2|| : 0.2588
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 | | 0.222449 |
| 2 1 | 1 5 | 21 | | 0.055451 |
| 2 1 | 3 5 | 23 | | 0.077553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.836597 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.450148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.050107
Printed all double excitations greater than 0.193621
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= 0.539391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292820 7.968043
2 0.539583 14.682796
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= 0.539583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292820 7.968036
2 0.539583 14.682790
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 -123.499467648089635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9620 %
Double Excitation Contribution : 5.0380 %
||T1||/||T2|| : 4.3416
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 | | 0.967132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082295 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114042 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051900 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086109 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046309 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.045044 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7437 %
Double Excitation Contribution : 9.2563 %
||T1||/||T2|| : 3.1310
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 | | 0.945779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245106 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069406 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190519
Printed all double excitations greater than 0.060848
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293149 7.976993
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293149 7.976982
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.745901544609254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9945 %
Double Excitation Contribution : 5.0055 %
||T1||/||T2|| : 4.3564
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 | | 0.967295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081622 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.113840 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.051857 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086060 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046305 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044746
*******************************************************************************
--------------------------
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= 0.719655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1976503500 5.3783396118
2 0.5015691347 13.6483904318
3 0.6819717543 18.5573954266
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.841399914097082
@@ 2 2 -123.537481129361211
@@ 2 3 -123.357078509749357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.0568 % / 0.4688 %
||T1||/||T2|| : 13.7576
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 | | 0.951279 |
| 2 1 | 2 5 | 22 | | -0.295261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034341 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020629 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2601 %
Double Excitation Contribution (+/-): 0.0804 % / 0.6595 %
||T1||/||T2|| : 11.5822
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 | | 0.287657 |
| 2 1 | 2 5 | 22 | | 0.953327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024714 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036462 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028050 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024744 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9250 %
Double Excitation Contribution (+/-): 0.3907 % / 79.6843 %
||T1||/||T2|| : 0.4988
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 | | 0.434187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.791835 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089275
Printed all double excitations greater than 0.178969
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= 0.681972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197684 5.379248
2 0.501600 13.649225
3 0.682532 18.572654
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= 0.682532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197683 5.379235
2 0.501599 13.649213
3 0.682526 18.572464
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.356524743199117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.0568 % / 0.4686 %
||T1||/||T2|| : 13.7591
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 | | 0.951272 |
| 2 1 | 2 5 | 22 | | -0.295287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020880 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034340 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020630 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.0804 % / 0.6593 %
||T1||/||T2|| : 11.5839
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 | | 0.287659 |
| 2 1 | 2 5 | 22 | | 0.953328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024711 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036438 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028052 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024739 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0869 %
Double Excitation Contribution (+/-): 0.3895 % / 79.5236 %
||T1||/||T2|| : 0.5014
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 | | 0.435974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.790742 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089637
Printed all double excitations greater than 0.178788
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= 0.501599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197879 5.384565
2 0.501802 13.654728
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= 0.501802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197879 5.384561
2 0.501802 13.654724
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.537248363343764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4778 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4657 %
||T1||/||T2|| : 13.8017
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 | | 0.951235 |
| 2 1 | 2 5 | 22 | | -0.295445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020760 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034271 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020619 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2660 %
Double Excitation Contribution (+/-): 0.0794 % / 0.6545 %
||T1||/||T2|| : 11.6296
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 | | 0.287771 |
| 2 1 | 2 5 | 22 | | 0.953322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024644 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036329 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028026 |
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024733 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.030064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017134
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198149 5.391909
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198149 5.391905
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.840901402810104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4818 %
Double Excitation Contribution (+/-): 0.0561 % / 0.4621 %
||T1||/||T2|| : 13.8555
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 | | 0.951202 |
| 2 1 | 2 5 | 22 | | -0.295602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020594 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034188 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020606 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014397
*******************************************************************************
--------------------------
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= 0.735632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2925175486 7.9598074036
2 0.5393410152 14.6762155839
3 0.6966544114 18.9569308496
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.746532715431485
@@ 3 2 -123.499709248881871
@@ 3 3 -123.342395852667906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9321 %
Double Excitation Contribution : 5.0679 %
||T1||/||T2|| : 4.3281
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 | | 0.966984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082909 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114241 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051957 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086155 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046324 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045383 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6819 %
Double Excitation Contribution : 9.3181 %
||T1||/||T2|| : 3.1196
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 | | 0.945459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.246075 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069528 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190454
Printed all double excitations greater than 0.061051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2282 %
Double Excitation Contribution : 93.7718 %
||T1||/||T2|| : 0.2577
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 | | 0.221462 |
| 3 1 | 1 5 | 21 | | 0.055392 |
| 3 1 | 3 5 | 23 | | 0.077498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.837165 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.449721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.049913
Printed all double excitations greater than 0.193672
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= 0.696654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292581 7.961539
2 0.539392 14.677602
3 0.697246 18.973034
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= 0.697246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292580 7.961515
2 0.539391 14.677582
3 0.697237 18.972795
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.341812861213413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9381 %
Double Excitation Contribution : 5.0619 %
||T1||/||T2|| : 4.3307
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 | | 0.967013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082777 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114195 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051946 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086141 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046319 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045335 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6908 %
Double Excitation Contribution : 9.3092 %
||T1||/||T2|| : 3.1212
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 | | 0.945506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245940 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069493 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190463
Printed all double excitations greater than 0.061022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2769 %
Double Excitation Contribution : 93.7231 %
||T1||/||T2|| : 0.2588
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 | | 0.222449 |
| 3 1 | 1 5 | 21 | | 0.055451 |
| 3 1 | 3 5 | 23 | | 0.077553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.836597 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.450148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.050107
Printed all double excitations greater than 0.193621
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= 0.539391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292820 7.968043
2 0.539583 14.682796
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= 0.539583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292820 7.968036
2 0.539583 14.682790
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 -123.499467648089649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9620 %
Double Excitation Contribution : 5.0380 %
||T1||/||T2|| : 4.3416
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 | | 0.967132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082295 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.114042 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051900 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086109 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046309 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.045044 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7437 %
Double Excitation Contribution : 9.2563 %
||T1||/||T2|| : 3.1310
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 | | 0.945779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.245106 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.069406 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.096563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.190519
Printed all double excitations greater than 0.060848
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293149 7.976993
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293149 7.976982
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.745901544609254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9945 %
Double Excitation Contribution : 5.0055 %
||T1||/||T2|| : 4.3564
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 | | 0.967295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081622 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.113840 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.051857 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.086060 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.046305 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.051857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044746
*******************************************************************************
--------------------------
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= 0.719655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1976503500 5.3783396118
2 0.5015691347 13.6483904318
3 0.6819717543 18.5573954266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.841399914097082
@@ 3 2 -123.537481129361225
@@ 3 3 -123.357078509749357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4744 %
Double Excitation Contribution (+/-): 0.0568 % / 0.4688 %
||T1||/||T2|| : 13.7576
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 | | 0.951279 |
| 3 1 | 2 5 | 22 | | -0.295261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034341 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020629 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2601 %
Double Excitation Contribution (+/-): 0.0804 % / 0.6595 %
||T1||/||T2|| : 11.5822
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 | | 0.287657 |
| 3 1 | 2 5 | 22 | | 0.953327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024714 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036462 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028050 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024744 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9250 %
Double Excitation Contribution (+/-): 0.3907 % / 79.6843 %
||T1||/||T2|| : 0.4988
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 | | 0.434187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.791835 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089275
Printed all double excitations greater than 0.178969
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= 0.681972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197684 5.379248
2 0.501600 13.649225
3 0.682532 18.572654
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= 0.682532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197683 5.379235
2 0.501599 13.649213
3 0.682526 18.572464
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.356524743199117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4745 %
Double Excitation Contribution (+/-): 0.0568 % / 0.4686 %
||T1||/||T2|| : 13.7591
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 | | 0.951272 |
| 3 1 | 2 5 | 22 | | -0.295287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020880 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034340 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020630 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.0804 % / 0.6593 %
||T1||/||T2|| : 11.5839
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 | | 0.287659 |
| 3 1 | 2 5 | 22 | | 0.953328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024711 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036438 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028052 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024739 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0869 %
Double Excitation Contribution (+/-): 0.3895 % / 79.5236 %
||T1||/||T2|| : 0.5014
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 | | 0.435974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.790742 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.370990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.089637
Printed all double excitations greater than 0.178788
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= 0.501599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197879 5.384565
2 0.501802 13.654728
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= 0.501802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197879 5.384561
2 0.501802 13.654724
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.537248363343764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4778 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4657 %
||T1||/||T2|| : 13.8017
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 | | 0.951235 |
| 3 1 | 2 5 | 22 | | -0.295445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020760 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034271 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020619 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2660 %
Double Excitation Contribution (+/-): 0.0794 % / 0.6545 %
||T1||/||T2|| : 11.6296
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 | | 0.287771 |
| 3 1 | 2 5 | 22 | | 0.953322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.024644 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036329 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.028026 |
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.024733 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.030064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017134
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198149 5.391909
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198149 5.391905
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.840901402810104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4818 %
Double Excitation Contribution (+/-): 0.0561 % / 0.4621 %
||T1||/||T2|| : 13.8555
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 | | 0.951202 |
| 3 1 | 2 5 | 22 | | -0.295602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020594 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.034188 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.020606 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014397
*******************************************************************************
--------------------------
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= 0.709462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5467804037 14.8786516430
2 0.6958776574 18.9357942975
3 0.7083891404 19.2762490701
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.492269860368054
@@ 4 2 -123.343172606688682
@@ 4 3 -123.330661123628218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8074 %
Double Excitation Contribution : 91.1926 %
||T1||/||T2|| : 0.3108
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 | | -0.136691 |
| 3 2 | 1 1 | 11 | | -0.136691 |
| 4 1 | 1 5 | 9 | | -0.216807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833188 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320514 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.059355
Printed all double excitations greater than 0.190990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6881 %
Double Excitation Contribution : 7.3119 %
||T1||/||T2|| : 3.5604
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 | | -0.651345 |
| 3 2 | 1 1 | 11 | | 0.651345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089556 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089556 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057870 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057870 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057870 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7583 %
Double Excitation Contribution : 10.2417 %
||T1||/||T2|| : 2.9604
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 | | 0.639342 |
| 3 2 | 1 1 | 11 | | 0.639342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.196487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.189482
Printed all double excitations greater than 0.064005
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= 0.708389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546792 14.878978
2 0.695878 18.935799
3 0.708389 19.276249
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.330661112288979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8078 %
Double Excitation Contribution : 91.1922 %
||T1||/||T2|| : 0.3108
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 | | -0.136697 |
| 3 2 | 1 1 | 11 | | -0.136697 |
| 4 1 | 1 5 | 9 | | -0.216806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833186 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320513 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.059356
Printed all double excitations greater than 0.190989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6881 %
Double Excitation Contribution : 7.3119 %
||T1||/||T2|| : 3.5604
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 | | -0.651345 |
| 3 2 | 1 1 | 11 | | 0.651345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089556 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089556 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057870 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057870 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057870 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7577 %
Double Excitation Contribution : 10.2423 %
||T1||/||T2|| : 2.9603
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 | | 0.639340 |
| 3 2 | 1 1 | 11 | | 0.639340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.196500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.189481
Printed all double excitations greater than 0.064007
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= 0.695878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546933 14.882803
2 0.695888 18.936077
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.343162233546991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8130 %
Double Excitation Contribution : 91.1870 %
||T1||/||T2|| : 0.3109
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 | | -0.136733 |
| 3 2 | 1 1 | 11 | | -0.136733 |
| 4 1 | 1 5 | 9 | | -0.216879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833137 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.320536 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.320536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.059373
Printed all double excitations greater than 0.190984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6941 %
Double Excitation Contribution : 7.3059 %
||T1||/||T2|| : 3.5620
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 | | -0.651373 |
| 3 2 | 1 1 | 11 | | 0.651373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.089542 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.089542 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.057822 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057822 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.057822 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054059
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548505 14.925584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548490 14.925159
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.490560730199689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9177 %
Double Excitation Contribution : 91.0823 %
||T1||/||T2|| : 0.3129
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 | | -0.137584 |
| 3 2 | 1 1 | 11 | | -0.137584 |
| 4 1 | 1 5 | 9 | | -0.218111 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832069 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.321097 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.321097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.059725
Printed all double excitations greater than 0.190874
*******************************************************************************
--------------------------
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= 0.705623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5339628812 14.5298691137
2 0.6751665851 18.3722173541
3 0.7044187939 19.1682104462
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.505087382867345
@@ 4 2 -123.363883678904131
@@ 4 3 -123.334631470125473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7892 %
Double Excitation Contribution (+/-): 0.5370 % / 85.6738 %
||T1||/||T2|| : 0.3999
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 | | -0.251573 |
| 3 2 | 1 1 | 11 | | 0.251573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810791 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304269 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.074268
Printed all double excitations greater than 0.185699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1078 %
Double Excitation Contribution (+/-): 0.3984 % / 1.4938 %
||T1||/||T2|| : 7.2006
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 | | 0.658333 |
| 2 3 | 2 1 | 17 | | -0.211852 |
| 3 2 | 1 1 | 11 | | 0.658333 |
| 3 2 | 2 1 | 12 | | -0.211852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031019 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031019 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.028023 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8496 %
Double Excitation Contribution (+/-): 0.3986 % / 2.7519 %
||T1||/||T2|| : 5.5445
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 | | 0.662752 |
| 2 3 | 2 1 | 17 | | -0.203439 |
| 3 2 | 1 1 | 11 | | -0.662752 |
| 3 2 | 2 1 | 12 | | 0.203439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.105324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035499
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= 0.704419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.533977 14.530257
2 0.675164 18.372157
3 0.704417 19.168157
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.334633429580222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7911 %
Double Excitation Contribution (+/-): 0.5370 % / 85.6719 %
||T1||/||T2|| : 0.4000
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 | | -0.251591 |
| 3 2 | 1 1 | 11 | | 0.251591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810781 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304266 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.074273
Printed all double excitations greater than 0.185697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1078 %
Double Excitation Contribution (+/-): 0.3984 % / 1.4938 %
||T1||/||T2|| : 7.2006
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 | | 0.658333 |
| 2 3 | 2 1 | 17 | | -0.211852 |
| 3 2 | 1 1 | 11 | | 0.658333 |
| 3 2 | 2 1 | 12 | | -0.211852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031019 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031019 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.028023 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.028023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8493 %
Double Excitation Contribution (+/-): 0.3986 % / 2.7521 %
||T1||/||T2|| : 5.5443
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 | | 0.662752 |
| 2 3 | 2 1 | 17 | | -0.203439 |
| 3 2 | 1 1 | 11 | | -0.662752 |
| 3 2 | 2 1 | 12 | | 0.203439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.105333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035500
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= 0.675164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534319 14.539564
2 0.675173 18.372400
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.363876955892010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8203 %
Double Excitation Contribution (+/-): 0.5356 % / 85.6441 %
||T1||/||T2|| : 0.4005
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 | | -0.251851 |
| 3 2 | 1 1 | 11 | | 0.251851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.810520 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304390 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.074351
Printed all double excitations greater than 0.185666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1114 %
Double Excitation Contribution (+/-): 0.3977 % / 1.4910 %
||T1||/||T2|| : 7.2076
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 | | 0.658356 |
| 2 3 | 2 1 | 17 | | -0.211836 |
| 3 2 | 1 1 | 11 | | 0.658356 |
| 3 2 | 2 1 | 12 | | -0.211836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031008 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.031008 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027970 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.027970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027485
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535876 14.581922
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535861 14.581526
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.503189016900066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9933 %
Double Excitation Contribution (+/-): 0.5298 % / 85.4769 %
||T1||/||T2|| : 0.4034
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 | | -0.253399 |
| 3 2 | 1 1 | 11 | | 0.253399 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.809249 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.304725 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.304725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.074815
Printed all double excitations greater than 0.185480
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.7756226203
Total MP2 energy: -124.0205029210
Total CC2 energy: -124.0224648158
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3656974 | 9.95113 | 80261.300 | 97.76 |
| ^1A1 | 2 | 0.5751085 | 15.64950 | 126221.717 | 98.24 |
| ^1A1 | 3 | 0.6982376 | 19.00001 | 153245.434 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3332586 | 9.06843 | 73141.800 | 99.54 |
| ^3A1 | 2 | 0.4622671 | 12.57893 | 101455.897 | 99.83 |
| ^3A1 | 3 | 0.6527550 | 17.76237 | 143263.160 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2967684 | 8.07548 | 65133.128 | 97.64 |
| ^1B1 | 2 | 0.5505433 | 14.98105 | 120830.294 | 97.73 |
| ^1B1 | 3 | 0.7424796 | 20.20390 | 162955.442 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1935860 | 5.26774 | 42487.212 | 99.73 |
| ^3B1 | 2 | 0.5003965 | 13.61648 | 109824.339 | 99.75 |
| ^3B1 | 3 | 0.7239594 | 19.69994 | 158890.713 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2967684 | 8.07548 | 65133.128 | 97.64 |
| ^1B2 | 2 | 0.5505433 | 14.98105 | 120830.294 | 97.73 |
| ^1B2 | 3 | 0.7424796 | 20.20390 | 162955.442 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1935860 | 5.26774 | 42487.212 | 99.73 |
| ^3B2 | 2 | 0.5003965 | 13.61648 | 109824.339 | 99.75 |
| ^3B2 | 3 | 0.7239594 | 19.69994 | 158890.713 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6965912 | 18.95521 | 152884.105 | 96.44 |
| ^1A2 | 2 | 0.6982386 | 19.00004 | 153245.666 | 95.69 |
| ^1A2 | 3 | 0.8794886 | 23.93210 | 193025.433 | 85.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6748774 | 18.36435 | 148118.461 | 98.91 |
| ^3A2 | 2 | 0.6945601 | 18.89994 | 152438.326 | 98.65 |
| ^3A2 | 3 | 0.8518799 | 23.18083 | 186966.023 | 99.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6567674203
2 ^1A1 -123.4473563515
3 ^1A1 -123.3242272359
1 ^3A1 -123.6892062489
2 ^3A1 -123.5601977321
3 ^3A1 -123.3697098234
1 ^1B1 -123.7256964476
2 ^1B1 -123.4719214834
3 ^1B1 -123.2799851856
1 ^3B1 -123.8288788310
2 ^3B1 -123.5220683035
3 ^3B1 -123.2985054508
1 ^1B2 -123.7256964476
2 ^1B2 -123.4719214834
3 ^1B2 -123.2799851856
1 ^3B2 -123.8288788310
2 ^3B2 -123.5220683035
3 ^3B2 -123.2985054508
1 ^1A2 -123.3258735736
2 ^1A2 -123.3242261805
3 ^1A2 -123.1429762224
1 ^3A2 -123.3475874432
2 ^3A2 -123.3279046902
3 ^3A2 -123.1705849261
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0224648158
Total CCSD energy: -124.0342514200
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3654036 | 9.94314 | 80196.827 | 95.87 |
| ^1A1 | 2 | 0.5679046 | 15.45347 | 124640.662 | 94.56 |
| ^1A1 | 3 | 0.5793599 | 15.76519 | 127154.804 | 18.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3355978 | 9.13208 | 73655.210 | 99.17 |
| ^3A1 | 2 | 0.4673806 | 12.71807 | 102578.174 | 99.50 |
| ^3A1 | 3 | 0.6503486 | 17.69689 | 142735.014 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2949006 | 8.02465 | 64723.199 | 95.40 |
| ^1B1 | 2 | 0.5414944 | 14.73481 | 118844.278 | 91.71 |
| ^1B1 | 3 | 0.7356320 | 20.01757 | 161452.568 | 15.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1986893 | 5.40661 | 43607.259 | 99.53 |
| ^3B1 | 2 | 0.5031691 | 13.69193 | 110432.843 | 99.35 |
| ^3B1 | 3 | 0.7196554 | 19.58282 | 157946.111 | 47.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2949006 | 8.02465 | 64723.199 | 95.40 |
| ^1B2 | 2 | 0.5414944 | 14.73481 | 118844.278 | 91.71 |
| ^1B2 | 3 | 0.7356320 | 20.01757 | 161452.568 | 15.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1986893 | 5.40661 | 43607.259 | 99.53 |
| ^3B2 | 2 | 0.5031691 | 13.69193 | 110432.843 | 99.35 |
| ^3B2 | 3 | 0.7196554 | 19.58282 | 157946.111 | 47.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5793598 | 15.76518 | 127154.786 | 12.27 |
| ^1A2 | 2 | 0.6955548 | 18.92701 | 152656.626 | 94.45 |
| ^1A2 | 3 | 0.7094616 | 19.30543 | 155708.815 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5689056 | 15.48071 | 124860.339 | 21.20 |
| ^3A2 | 2 | 0.6738082 | 18.33525 | 147883.811 | 98.53 |
| ^3A2 | 3 | 0.7056234 | 19.20099 | 154866.445 | 96.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6688477876
2 ^1A1 -123.4663467716
3 ^1A1 -123.4548914965
1 ^3A1 -123.6986535882
2 ^3A1 -123.5668708672
3 ^3A1 -123.3839028370
1 ^1B1 -123.7393508239
2 ^1B1 -123.4927570395
3 ^1B1 -123.2986193865
1 ^3B1 -123.8355621274
2 ^3B1 -123.5310823618
3 ^3B1 -123.3145959795
1 ^1B2 -123.7393508239
2 ^1B2 -123.4927570395
3 ^1B2 -123.2986193865
1 ^3B2 -123.8355621274
2 ^3B2 -123.5310823618
3 ^3B2 -123.3145959795
1 ^1A2 -123.4548915812
2 ^1A2 -123.3386966470
3 ^1A2 -123.3247898491
1 ^3A2 -123.4653458485
2 ^3A2 -123.3604431915
3 ^3A2 -123.3286279724
Total SCF energy: -123.7756226203
Total RSTAR energy: -124.0342514200
Total CC3 energy: -124.0390502640
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3626752 | 9.86889 | 79597.999 | 95.36 |
| ^1A1 | 2 | 0.5484907 | 14.92519 | 120379.791 | 13.66 |
| ^1A1 | 3 | 0.5658831 | 15.39846 | 124196.986 | 93.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3329102 | 9.05895 | 73065.348 | 99.07 |
| ^3A1 | 2 | 0.4675213 | 12.72190 | 102609.057 | 99.43 |
| ^3A1 | 3 | 0.6524118 | 17.75303 | 143187.848 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2931487 | 7.97698 | 64338.707 | 94.99 |
| ^1B1 | 2 | 0.5395826 | 14.68279 | 118424.695 | 90.74 |
| ^1B1 | 3 | 0.6972374 | 18.97279 | 153025.921 | 6.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1981489 | 5.39190 | 43488.648 | 99.48 |
| ^3B1 | 2 | 0.5018019 | 13.65472 | 110132.786 | 99.27 |
| ^3B1 | 3 | 0.6825255 | 18.57246 | 149797.036 | 20.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2931487 | 7.97698 | 64338.707 | 94.99 |
| ^1B2 | 2 | 0.5395826 | 14.68279 | 118424.695 | 90.74 |
| ^1B2 | 3 | 0.6972374 | 18.97279 | 153025.921 | 6.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1981489 | 5.39190 | 43488.648 | 99.48 |
| ^3B2 | 2 | 0.5018019 | 13.65472 | 110132.786 | 99.27 |
| ^3B2 | 3 | 0.6825255 | 18.57246 | 149797.036 | 20.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5484895 | 14.92516 | 120379.537 | 8.92 |
| ^1A2 | 2 | 0.6958880 | 18.93608 | 152729.768 | 92.69 |
| ^1A2 | 3 | 0.7083892 | 19.27625 | 155473.447 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5358612 | 14.58153 | 117607.949 | 13.99 |
| ^3A2 | 2 | 0.6751733 | 18.37240 | 148183.412 | 98.11 |
| ^3A2 | 3 | 0.7044168 | 19.16816 | 154601.624 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.6763750924
2 ^1A1 -123.4905595755
3 ^1A1 -123.4731671541
1 ^3A1 -123.7061400411
2 ^3A1 -123.5715289956
3 ^3A1 -123.3866384191
1 ^1B1 -123.7459015446
2 ^1B1 -123.4994676481
3 ^1B1 -123.3418128612
1 ^3B1 -123.8409014028
2 ^3B1 -123.5372483633
3 ^3B1 -123.3565247432
1 ^1B2 -123.7459015446
2 ^1B2 -123.4994676481
3 ^1B2 -123.3418128612
1 ^3B2 -123.8409014028
2 ^3B2 -123.5372483633
3 ^3B2 -123.3565247432
1 ^1A2 -123.4905607302
2 ^1A2 -123.3431622335
3 ^1A2 -123.3306611123
1 ^3A2 -123.5031890169
2 ^3A2 -123.3638769559
3 ^3A2 -123.3346334296
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1253.540 165.912
Date and time (Linux) : Wed Oct 9 15:33:27 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 minutes 54 seconds
Total wall time used in DALTON: 2 minutes 46 seconds
Date and time (Linux) : Wed Oct 9 15:33:27 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink