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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 15:34:47 2019
Host name : nazare077.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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:47 2019
Host name : nazare077.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 -123.919422237 1.27D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.989313
@ MULPOP B 0.66; F -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.986362381 7.10D-01 -6.69D-02 5 1 1 0
Virial theorem: -V/T = 2.013472
@ MULPOP B 0.43; F -0.43;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.005984126 1.09D-01 -1.96D-02 5 1 1 0
Virial theorem: -V/T = 2.004340
@ MULPOP B 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.008176489 4.71D-02 -2.19D-03 5 1 1 0
Virial theorem: -V/T = 2.003810
@ MULPOP B 0.51; F -0.51;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.008832529 1.85D-02 -6.56D-04 5 1 1 0
Virial theorem: -V/T = 2.003869
@ MULPOP B 0.51; F -0.51;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.008949849 2.66D-03 -1.17D-04 5 1 1 0
Virial theorem: -V/T = 2.003860
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -124.008951482 3.51D-04 -1.63D-06 5 1 1 0
Virial theorem: -V/T = 2.003844
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -124.008951503 6.06D-05 -2.09D-08 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -124.008951503 6.19D-06 -3.17D-10 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -124.008951503 1.27D-06 -5.20D-12 5 1 1 0
Virial theorem: -V/T = 2.003845
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -124.008951503 2.97D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.008951502982 2.97D-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 -26.23933042 -7.82082785 -1.47840748 -0.64850165 -0.46037136
0.14995881 0.40350341 0.45929193 0.84910349 1.03461194
1.60754623 1.62571901 2.26305401 4.05793394 4.21542496
8.09349473
2 B1 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154
4.08664089
3 B2 -0.56849898 0.03023529 0.43910891 0.88263102 1.60124154
4.08664089
4 A2 0.84910349 4.05793394
E(LUMO) : 0.03023529 au (symmetry 3)
- E(HOMO) : -0.46037136 au (symmetry 1)
------------------------------------------
gap : 0.49060664 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.008951502982
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.244245620629
@ Final gradient norm: 0.000000297089
Date and time (Linux) : Wed Oct 9 15:34:47 2019
Host name : nazare077.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 -0.0001 0.9997 -0.0039 -0.0202 -0.0137 0.0149 -0.5997
2 B :s -0.0001 -0.0006 0.0670 -0.7386 -0.8027 0.3686 -2.6026
3 B :s 0.0005 0.0032 -0.0110 0.1858 -0.0023 -0.0024 3.5494
4 B :pz 0.0004 0.0032 0.0576 -0.1454 0.4299 0.6483 0.5702
5 B :pz 0.0003 -0.0021 -0.0117 0.0789 -0.0724 0.4929 -0.5042
6 B :dxx -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670
7 B :dyy -0.0001 -0.0010 -0.0040 0.0009 -0.0047 0.0215 -0.1670
8 B :dzz 0.0002 -0.0004 0.0078 -0.0156 0.0251 -0.0201 -0.1955
9 F :s 1.0004 0.0001 -0.0072 0.0037 -0.0021 0.0190 0.0001
10 F :s 0.0030 0.0005 0.9506 0.1645 0.0094 -0.1730 -0.0682
11 F :s -0.0014 -0.0008 0.0264 0.0315 0.0161 -0.3734 -0.1184
12 F :pz -0.0008 -0.0006 -0.0303 0.6696 -0.5145 0.3798 0.0076
13 F :pz 0.0010 0.0011 -0.0034 0.0271 -0.0431 0.1345 0.0273
16 F :dzz -0.0006 -0.0000 0.0003 -0.0079 0.0024 0.0104 -0.0017
Orbital 8 9 10 11 12 13 14
1 B :s -0.2373 0.0000 -0.0452 0.1292 -0.1204 0.0939 0.0000
2 B :s -1.1007 0.0000 0.0583 2.4327 -0.6487 0.3315 0.0000
3 B :s 1.3833 -0.0000 0.4577 0.3184 0.4320 -0.7327 -0.0000
4 B :pz -1.5409 0.0000 0.2311 -0.2127 -0.4537 -0.5161 0.0000
5 B :pz 1.8263 -0.0000 0.1897 0.0757 0.3779 -0.3390 -0.0000
6 B :dxx -0.0554 -0.4999 -0.3892 -0.7417 -0.0074 0.1021 0.0110
7 B :dyy -0.0554 0.4999 -0.3892 -0.7417 -0.0074 0.1021 -0.0110
8 B :dzz -0.0144 0.0000 0.6096 -0.8884 0.0748 -0.4164 -0.0000
9 F :s 0.0355 0.0000 -0.0394 0.0259 0.1642 -0.6619 0.0000
10 F :s 0.0558 0.0000 -0.4164 0.1911 0.7164 -2.6832 0.0000
11 F :s -0.4950 -0.0000 -0.1048 -0.0945 -0.9806 4.0706 -0.0000
12 F :pz -0.3028 -0.0000 0.0549 0.0555 1.2931 0.4875 0.0000
13 F :pz 0.1177 0.0000 0.4970 -0.4032 -1.6285 -1.1282 -0.0000
14 F :dxx 0.0176 -0.0039 -0.0125 0.0099 0.0492 -0.1169 -0.5000
15 F :dyy 0.0176 0.0039 -0.0125 0.0099 0.0492 -0.1169 0.5000
16 F :dzz 0.0022 -0.0000 -0.0018 -0.0065 0.0321 -0.1890 -0.0000
Orbital 15
2 B :s 0.0814
3 B :s 0.1005
4 B :pz -0.3148
5 B :pz 0.0761
6 B :dxx -0.0235
7 B :dyy -0.0235
8 B :dzz -0.2567
9 F :s -0.1158
10 F :s -0.4799
11 F :s 0.6867
12 F :pz 0.1193
13 F :pz -0.3607
14 F :dxx -0.2912
15 F :dyy -0.2912
16 F :dzz 0.5874
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280
2 B :px -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182
3 B :dxz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220
4 F :px -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464
5 F :px -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823
6 F :dxz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.0988 -0.7493 1.6528 -0.0649 0.0071 -0.0280
2 B :py -0.0221 -0.2937 -1.8112 0.0942 -0.2156 -0.0182
3 B :dyz -0.0327 0.0098 0.0311 0.9888 -0.3303 -0.1220
4 F :py -0.9311 0.2012 0.0237 -0.3207 -1.3348 -0.0464
5 F :py -0.0500 0.0615 0.0649 0.1291 1.7476 0.0823
6 F :dyz 0.0084 0.0040 -0.0041 -0.0256 0.0231 -1.0033
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9999 -0.0220
2 F :dxy -0.0079 1.0001
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:34:47 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -124.2766872424003850
Iter. 1: Coupled cluster CC2 energy : -124.2757445482276353
Iter. 2: Coupled cluster CC2 energy : -124.2835686667346238
Iter. 3: Coupled cluster CC2 energy : -124.2889418877917080
Iter. 4: Coupled cluster CC2 energy : -124.2907640123750781
Iter. 5: Coupled cluster CC2 energy : -124.2912282907434047
Iter. 6: Coupled cluster CC2 energy : -124.2912848539038606
Iter. 7: Coupled cluster CC2 energy : -124.2914003302469865
Iter. 8: Coupled cluster CC2 energy : -124.2913949075251026
Iter. 9: Coupled cluster CC2 energy : -124.2913919560714788
Iter. 10: Coupled cluster CC2 energy : -124.2913937408678891
Iter. 11: Coupled cluster CC2 energy : -124.2913926118756791
Iter. 12: Coupled cluster CC2 energy : -124.2913925429727584
Iter. 13: Coupled cluster CC2 energy : -124.2913923733197379
Iter. 14: Coupled cluster CC2 energy : -124.2913920151694640
Iter. 15: Coupled cluster CC2 energy : -124.2913919529697182
Iter. 16: Coupled cluster CC2 energy : -124.2913919155966340
Iter. 17: Coupled cluster CC2 energy : -124.2913919163459155
CC2 energy converged to within 0.10D-07 is -124.291391916346
Final 2-norm of the CC vector function: 4.46705588D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total MP2 energy: -124.2766872424
Total CC2 energy: -124.2913919163
+--------------------------------------------+
! 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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1910212552 5.1979527669
2 0.1923706464 5.2346715700
3 0.3498333982 9.5194510086
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.100370661167119
@@ 1 2 -124.099021269941971
@@ 1 3 -123.941558518118271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6360 %
Double Excitation Contribution : 13.3640 %
||T1||/||T2|| : 2.5461
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 | | 0.638452 |
| 3 3 | 1 1 | 61 | | 0.638452 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.087692 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.087692 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.123931 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.209159 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.186157
Printed all double excitations greater than 0.073114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0499 %
Double Excitation Contribution : 9.9501 %
||T1||/||T2|| : 3.0083
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 | | -0.663855 |
| 3 3 | 1 1 | 61 | | 0.663855 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.072054 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.093269 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.072054 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.093269 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.127816 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.127816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.189789
Printed all double excitations greater than 0.063088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7144 %
Double Excitation Contribution : 6.2856 %
||T1||/||T2|| : 3.8613
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 | | 0.927529 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.098727 |
| 1 1 1 1 | 3 1 5 4 | 47 34 | 1115 | -0.051936 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.090654 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.090654 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050142
--------------------------
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. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1869640386 5.0875502882
2 0.1918526663 5.2205766157
3 0.2334267514 6.3518650181
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.104427877729563
@@ 1 2 -124.099539249998841
@@ 1 3 -124.057965164915259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1128 %
Double Excitation Contribution (+/-): 2.2309 % / 1.6563 %
||T1||/||T2|| : 4.9725
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 | | 0.684336 |
| 3 3 | 1 1 | 61 | | 0.684336 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.049702 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.045764 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.049702 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.045764 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.099711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8143 %
Double Excitation Contribution (+/-): 1.2159 % / 2.9698 %
||T1||/||T2|| : 4.7845
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 | | -0.684793 |
| 3 3 | 1 1 | 61 | | 0.684793 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.048796 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.047908 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.048796 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.047908 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.110827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195770
Printed all double excitations greater than 0.040918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0699 %
Double Excitation Contribution (+/-): 0.2792 % / 0.6509 %
||T1||/||T2|| : 10.3206
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 | | 0.959708 |
| 1 1 | 3 5 | 47 | | -0.227665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.020181 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027169 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032972 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027169 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019288
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883039159 5.1240102031
2 0.3063685384 8.3367120086
3 0.3632915319 9.8856654548
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.103088000471217
@@ 2 2 -123.985023377933132
@@ 2 3 -123.928100384444946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9875 %
Double Excitation Contribution : 7.0125 %
||T1||/||T2|| : 3.6415
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 | | -0.280452 |
| 2 1 | 1 5 | 21 | | 0.907339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.064641 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098557 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086877 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.057485 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.104906 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.059704 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.053955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192860
Printed all double excitations greater than 0.052962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0818 %
Double Excitation Contribution : 8.9182 %
||T1||/||T2|| : 3.1958
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 | | 0.931984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | 1659 | 0.083903 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.145587 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.121968 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.116222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8803 %
Double Excitation Contribution : 7.1197 %
||T1||/||T2|| : 3.6119
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 | | 0.889845 |
| 2 1 | 1 5 | 21 | | 0.315801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.063743 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061131 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106032 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.061364 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.101309 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.083983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053365
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1064903980 2.8977511353
2 0.2794369189 7.6038653632
3 0.2928361738 7.9684776346
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.184901518321936
@@ 2 2 -124.011954997426642
@@ 2 3 -123.998555742593439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.1746 % / 0.5592 %
||T1||/||T2|| : 11.6316
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 | | 0.959585 |
| 2 1 | 2 5 | 22 | | -0.217914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019102 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.020336 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.020838 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025813 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.018503 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.019622 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.019090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1841 %
Double Excitation Contribution (+/-): 0.7096 % / 2.1062 %
||T1||/||T2|| : 5.8748
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 | | -0.526975 |
| 2 1 | 1 4 | 16 | | 0.800097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.040445 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039532 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.039997 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040876 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.035281 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.039022 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.035414 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.039666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.6816 % / 2.2193 %
||T1||/||T2|| : 5.7855
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 | | 0.848356 |
| 2 1 | 1 4 | 16 | | 0.460416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 5 4 | 25 44 | (-) 1659 | -0.034840 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.063166 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.048071 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.054336 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.044197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1883039159 5.1240102031
2 0.3063685384 8.3367120086
3 0.3632915319 9.8856654548
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.103088000471217
@@ 3 2 -123.985023377933132
@@ 3 3 -123.928100384444946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9875 %
Double Excitation Contribution : 7.0125 %
||T1||/||T2|| : 3.6415
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 | | -0.280452 |
| 3 1 | 1 5 | 21 | | 0.907339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.064641 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086877 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098557 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.057485 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.053955 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.104906 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.059704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192860
Printed all double excitations greater than 0.052962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0818 %
Double Excitation Contribution : 8.9182 %
||T1||/||T2|| : 3.1958
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 | | 0.931984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | 1789 | 0.083903 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.116222 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.121968 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.145587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8803 %
Double Excitation Contribution : 7.1197 %
||T1||/||T2|| : 3.6119
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 | | 0.889845 |
| 3 1 | 1 5 | 21 | | 0.315801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061131 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.063743 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106032 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.083983 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.061364 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.101309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192749
Printed all double excitations greater than 0.053365
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1064903980 2.8977511353
2 0.2794369189 7.6038653632
3 0.2928361738 7.9684776346
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.184901518321936
@@ 3 2 -124.011954997426628
@@ 3 3 -123.998555742593439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2663 %
Double Excitation Contribution (+/-): 0.1746 % / 0.5592 %
||T1||/||T2|| : 11.6316
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 | | 0.959585 |
| 3 1 | 2 5 | 22 | | -0.217914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.019102 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025813 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.020336 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.018503 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.019622 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.019090 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.020838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1841 %
Double Excitation Contribution (+/-): 0.7096 % / 2.1062 %
||T1||/||T2|| : 5.8748
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 | | -0.526975 |
| 3 1 | 1 4 | 16 | | 0.800097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.039997 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.040445 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.040876 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.039666 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.039022 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.035414 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.035281 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197164
Printed all double excitations greater than 0.033561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0991 %
Double Excitation Contribution (+/-): 0.6816 % / 2.2193 %
||T1||/||T2|| : 5.7855
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 | | 0.848356 |
| 3 1 | 1 4 | 16 | | 0.460416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 1 5 | 3 48 | (-) 1789 | -0.034840 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.044197 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.054336 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.063166 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.048071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1923713498 5.2346907113
2 0.1947357476 5.2990292467
3 0.6018028259 16.3758879142
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.099020566511783
@@ 4 2 -124.096656168771588
@@ 4 3 -123.689589090444912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1403 %
Double Excitation Contribution : 12.8597 %
||T1||/||T2|| : 2.6031
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 | | 0.653042 |
| 3 2 | 1 1 | 11 | | 0.653042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.130235 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.091752 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.121249 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.121249 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.091752 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.130235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.186698
Printed all double excitations greater than 0.071721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0466 %
Double Excitation Contribution : 11.9534 %
||T1||/||T2|| : 2.7140
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 | | 0.656425 |
| 3 2 | 1 1 | 11 | | -0.656425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.071330 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.116683 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | 0.071330 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.092358 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.116683 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.116683 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.092358 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.116683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.187666
Printed all double excitations greater than 0.069147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9723 %
Double Excitation Contribution : 13.0277 %
||T1||/||T2|| : 2.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.650722 |
| 3 2 | 2 1 | 12 | | 0.650722 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.073387 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | -0.095776 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.126176 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.073387 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | -0.095776 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.116844 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.116844 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.126176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.186518
Printed all double excitations greater than 0.072188
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1918523999 5.2205693644
2 0.1939123292 5.2766228939
3 0.6031579348 16.4127623030
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.099539516477293
@@ 4 2 -124.097479587109319
@@ 4 3 -123.688233981551477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8142 %
Double Excitation Contribution (+/-): 1.2158 % / 2.9699 %
||T1||/||T2|| : 4.7844
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 | | 0.684793 |
| 3 2 | 1 1 | 11 | | 0.684793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057782 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.048799 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.047911 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053052 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.053052 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.048799 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.047911 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.057782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5042 %
Double Excitation Contribution (+/-): 1.2311 % / 3.2646 %
||T1||/||T2|| : 4.6090
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 | | 0.683746 |
| 3 2 | 1 1 | 11 | | -0.683746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.065426 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.048875 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.048049 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055984 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055984 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.048875 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.048049 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.065426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9071 %
Double Excitation Contribution (+/-): 1.6793 % / 3.4136 %
||T1||/||T2|| : 4.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.680189 |
| 3 2 | 2 1 | 12 | | 0.680189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | -0.048396 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | 0.050137 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.049005 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.064450 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | -0.048396 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | 0.050137 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.059567 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.049005 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.059567 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.064450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045135
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 : -124.2913919163459155
Iter. 1: Coupled cluster CCSD energy : -124.2794476853957804
Iter. 2: Coupled cluster CCSD energy : -124.2881270122311577
Iter. 3: Coupled cluster CCSD energy : -124.2946743860274381
Iter. 4: Coupled cluster CCSD energy : -124.2941874096887886
Iter. 5: Coupled cluster CCSD energy : -124.2942856885629652
Iter. 6: Coupled cluster CCSD energy : -124.2939807008235249
Iter. 7: Coupled cluster CCSD energy : -124.2939029823218391
Iter. 8: Coupled cluster CCSD energy : -124.2939120020216421
Iter. 9: Coupled cluster CCSD energy : -124.2939175599885289
Iter. 10: Coupled cluster CCSD energy : -124.2939161654496303
Iter. 11: Coupled cluster CCSD energy : -124.2939177862676416
Iter. 12: Coupled cluster CCSD energy : -124.2939175813106800
Iter. 13: Coupled cluster CCSD energy : -124.2939175745433005
CCSD energy converged to within 0.10D-07 is -124.293917574543
Final 2-norm of the CC vector function: 3.80197740D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2913919163
Total CCSD energy: -124.2939175745
+--------------------------------------------+
! 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 0.2290428603 6.2325732714
2 0.2484659587 6.7611026662
3 0.3686479643 10.0314213936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.064874714271625
@@ 1 2 -124.045451615810407
@@ 1 3 -123.925269610286833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3219 %
Double Excitation Contribution : 7.6781 %
||T1||/||T2|| : 3.4676
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 | | -0.673295 |
| 3 3 | 1 1 | 61 | | 0.673295 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.100940 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.100940 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.068400 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.068400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3053 %
Double Excitation Contribution : 7.6947 %
||T1||/||T2|| : 3.4635
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 | | -0.348986 |
| 2 2 | 1 1 | 56 | | 0.613435 |
| 3 3 | 1 1 | 61 | | 0.613435 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.087625 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.076182 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.076182 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061124 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.094095 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192151
Printed all double excitations greater than 0.055479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6906 %
Double Excitation Contribution : 8.3094 %
||T1||/||T2|| : 3.3218
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 | | 0.842193 |
| 2 2 | 1 1 | 56 | | 0.285851 |
| 3 3 | 1 1 | 61 | | 0.285851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.088042 |
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.072701 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.057942 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.068669 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065650 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.068669 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.065650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057652
--------------------------
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 0.2164348601 5.8894921358
2 0.2248861817 6.1194642948
3 0.2340708627 6.3693921780
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.077482714399679
@@ 1 2 -124.069031392806309
@@ 1 3 -124.059846711816050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3500 %
Double Excitation Contribution (+/-): 1.1679 % / 1.4822 %
||T1||/||T2|| : 6.0610
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 | | 0.207444 |
| 2 2 | 1 1 | 56 | | 0.670773 |
| 3 3 | 1 1 | 61 | | 0.670773 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.051141 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.049013 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.051141 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049013 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution (+/-): 0.8506 % / 1.9922 %
||T1||/||T2|| : 5.8461
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 | | -0.690426 |
| 3 3 | 1 1 | 61 | | 0.690426 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.049641 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.053477 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.049641 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.053477 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.055445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.2156 % / 0.9846 %
||T1||/||T2|| : 9.0730
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 | | 0.934116 |
| 1 1 | 3 5 | 47 | | -0.229014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.026627 |
| 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.022358 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.032176 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.032176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021911
*******************************************************************************
--------------------------
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 0.1941162444 5.2821717066
2 0.3052221349 8.3055167820
3 0.3624680702 9.8632579220
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.099801330187617
@@ 2 2 -123.988695439650499
@@ 2 3 -123.931449504346659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6580 %
Double Excitation Contribution : 7.3420 %
||T1||/||T2|| : 3.5525
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 | | -0.254891 |
| 2 1 | 1 5 | 21 | | 0.911505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054655 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.083059 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057959 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054289 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.138894 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.059207 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.057959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8735 %
Double Excitation Contribution : 9.1265 %
||T1||/||T2|| : 3.1555
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 | | 0.925394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.095631 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.073154 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.168955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190655
Printed all double excitations greater than 0.060420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8272 %
Double Excitation Contribution : 14.1728 %
||T1||/||T2|| : 2.4609
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 | | 0.866361 |
| 2 1 | 1 5 | 21 | | 0.259425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.263075 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091313 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.084648 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.104153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.185286
Printed all double excitations greater than 0.075293
*******************************************************************************
--------------------------
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 0.1154986399 3.1428778673
2 0.2819660283 7.6726859293
3 0.2941491230 8.0042048009
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.178418934597957
@@ 2 2 -124.011951546277942
@@ 2 3 -123.999768451545492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1823 %
Double Excitation Contribution (+/-): 0.1174 % / 0.7003 %
||T1||/||T2|| : 11.0134
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 | | 0.959234 |
| 2 1 | 2 5 | 22 | | -0.218630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.033123 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.021866 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.018577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3366 %
Double Excitation Contribution (+/-): 0.3623 % / 2.3011 %
||T1||/||T2|| : 6.0453
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 | | -0.719241 |
| 2 1 | 1 4 | 16 | | 0.633357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.070871 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.032661 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.042307 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.052097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.3673 % / 2.6416 %
||T1||/||T2|| : 5.6776
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 | | 0.696581 |
| 2 1 | 1 4 | 16 | | 0.659243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.035416 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062220 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.036294 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.060086 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.049919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
*******************************************************************************
--------------------------
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 0.1941162444 5.2821717066
2 0.3052221349 8.3055167820
3 0.3624680702 9.8632579220
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.099801330187617
@@ 3 2 -123.988695439650485
@@ 3 3 -123.931449504346659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6580 %
Double Excitation Contribution : 7.3420 %
||T1||/||T2|| : 3.5525
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 | | -0.254891 |
| 3 1 | 1 5 | 21 | | 0.911505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054655 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.083059 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.057959 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.054289 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.138894 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.059207 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.057959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192518
Printed all double excitations greater than 0.054192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8735 %
Double Excitation Contribution : 9.1265 %
||T1||/||T2|| : 3.1555
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 | | 0.925394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.168955 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.073154 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.095631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190655
Printed all double excitations greater than 0.060420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8272 %
Double Excitation Contribution : 14.1728 %
||T1||/||T2|| : 2.4609
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 | | 0.866361 |
| 3 1 | 1 5 | 21 | | 0.259425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.263075 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091313 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.084648 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.104153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.185286
Printed all double excitations greater than 0.075293
*******************************************************************************
--------------------------
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 0.1154986399 3.1428778673
2 0.2819660283 7.6726859293
3 0.2941491230 8.0042048009
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.178418934597957
@@ 3 2 -124.011951546277942
@@ 3 3 -123.999768451545478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1823 %
Double Excitation Contribution (+/-): 0.1174 % / 0.7003 %
||T1||/||T2|| : 11.0134
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 | | 0.959234 |
| 3 1 | 2 5 | 22 | | -0.218630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.033123 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.021866 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.018577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3366 %
Double Excitation Contribution (+/-): 0.3623 % / 2.3011 %
||T1||/||T2|| : 6.0453
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 | | -0.719241 |
| 3 1 | 1 4 | 16 | | 0.633357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.070871 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.052097 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.042307 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.032661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.3673 % / 2.6416 %
||T1||/||T2|| : 5.6776
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 | | 0.696581 |
| 3 1 | 1 4 | 16 | | 0.659243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.035416 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.062220 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.049919 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.060086 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.036294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034692
*******************************************************************************
--------------------------
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 0.2290401008 6.2324981833
2 0.2307871078 6.2800366601
3 0.4237057278 11.5296193499
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.064877473710382
@@ 4 2 -124.063130466778134
@@ 4 3 -123.870211846788507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3503 %
Double Excitation Contribution : 8.6497 %
||T1||/||T2|| : 3.2498
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 | | 0.669744 |
| 3 2 | 1 1 | 11 | | 0.669744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071342 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.100409 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064733 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064733 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.100409 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.071342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191155
Printed all double excitations greater than 0.058821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1968 %
Double Excitation Contribution : 7.8032 %
||T1||/||T2|| : 3.4373
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 | | 0.672823 |
| 3 2 | 1 1 | 11 | | -0.672823 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.061936 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.101723 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.061936 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.061936 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.101723 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.061936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.055869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1265 %
Double Excitation Contribution : 95.8735 %
||T1||/||T2|| : 0.2075
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 | | 0.056855 |
| 3 2 | 1 1 | 11 | | 0.056855 |
| 4 1 | 1 5 | 9 | | 0.183706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.218261 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.218261 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.879040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.040627
Printed all double excitations greater than 0.195830
*******************************************************************************
--------------------------
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 0.2248822387 6.1193570006
2 0.2284523059 6.2165034698
3 0.3854483683 10.4885836438
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.069035335794268
@@ 4 2 -124.065465268630362
@@ 4 3 -123.908469206210725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1572 %
Double Excitation Contribution (+/-): 0.8506 % / 1.9923 %
||T1||/||T2|| : 5.8460
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 | | 0.690424 |
| 3 2 | 1 1 | 11 | | 0.690424 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.049637 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.053480 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.049637 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8829 %
Double Excitation Contribution (+/-): 0.8489 % / 2.2682 %
||T1||/||T2|| : 5.5750
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 | | 0.689671 |
| 3 2 | 1 1 | 11 | | -0.689671 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.049381 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.053262 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.049381 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4546 %
Double Excitation Contribution (+/-): 6.1582 % / 90.3872 %
||T1||/||T2|| : 0.1892
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 | | 0.130629 |
| 3 2 | 1 1 | 11 | | -0.130629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.232813 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.867896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9174
Printed all single excitations greater than 0.037173
Printed all double excitations greater than 0.196515
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 : -124.2939175745433005
Iter. 1: Coupled cluster CC3 energy : -124.3059676418392598
Iter. 2: Coupled cluster CC3 energy : -124.3048061657891168
Iter. 3: Coupled cluster CC3 energy : -124.3065484960771556
Iter. 4: Coupled cluster CC3 energy : -124.3072413233494871
Iter. 5: Coupled cluster CC3 energy : -124.3073624146039435
Iter. 6: Coupled cluster CC3 energy : -124.3072911363416608
Iter. 7: Coupled cluster CC3 energy : -124.3072991888189165
Iter. 8: Coupled cluster CC3 energy : -124.3073010962154683
Iter. 9: Coupled cluster CC3 energy : -124.3073018874696345
Iter. 10: Coupled cluster CC3 energy : -124.3073020601207475
Iter. 11: Coupled cluster CC3 energy : -124.3073021865400136
Iter. 12: Coupled cluster CC3 energy : -124.3073021475345286
Iter. 13: Coupled cluster CC3 energy : -124.3073021429315332
CC3 energy converged to within 0.10D-07 is -124.307302142932
Final 2-norm of the CC vector function: 2.88252892D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2939175745
Total CC3 energy: -124.3073021429
+--------------------------------------------+
! 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= 0.368648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2030069132 5.5240991129
2 0.2032401525 5.5304458778
3 0.3567525395 9.7077304195
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.104295229713387
@@ 1 2 -124.104061990385091
@@ 1 3 -123.950549603456849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2279 %
Double Excitation Contribution : 24.7721 %
||T1||/||T2|| : 1.7426
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 | | -0.280882 |
| 2 2 | 1 1 | 56 | | 0.562450 |
| 3 3 | 1 1 | 61 | | 0.562450 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.146192 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.146192 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.154916 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.298974 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.154916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.173468
Printed all double excitations greater than 0.099543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8134 %
Double Excitation Contribution : 17.1866 %
||T1||/||T2|| : 2.1951
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 | | -0.635525 |
| 3 3 | 1 1 | 61 | | 0.635525 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.164042 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.164042 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.151836 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.151836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.182004
Printed all double excitations greater than 0.082913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8106 %
Double Excitation Contribution : 14.1894 %
||T1||/||T2|| : 2.4592
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 | | 0.882779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.133759 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.099336 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.099336 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.106056 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.110124 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.110124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.185268
Printed all double excitations greater than 0.075338
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= 0.356753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203579 5.539659
2 0.203745 5.544194
3 0.356886 9.711375
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= 0.356886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203577 5.539600
2 0.203737 5.543972
3 0.356885 9.711329
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.950417349226754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9383 %
Double Excitation Contribution : 17.0617 %
||T1||/||T2|| : 2.2048
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 | | -0.636023 |
| 3 3 | 1 1 | 61 | | 0.636023 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.163440 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.163440 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.150834 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.150834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182141
Printed all double excitations greater than 0.082612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5566 %
Double Excitation Contribution : 24.4434 %
||T1||/||T2|| : 1.7581
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 | | -0.281555 |
| 2 2 | 1 1 | 56 | | 0.563707 |
| 3 3 | 1 1 | 61 | | 0.563707 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.145379 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.145379 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.153677 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.295925 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.153677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.173847
Printed all double excitations greater than 0.098881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9020 %
Double Excitation Contribution : 14.0980 %
||T1||/||T2|| : 2.4684
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 | | 0.882634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | 0.133159 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.098840 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.098840 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.105126 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.109509 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.109509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.185367
Printed all double excitations greater than 0.075095
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= 0.203737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207431 5.644492
2 0.211619 5.758447
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= 0.211619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207261 5.639853
2 0.211271 5.748988
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= 0.211271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207265 5.639956
2 0.211285 5.749358
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.096017135858716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2620 %
Double Excitation Contribution : 15.7380 %
||T1||/||T2|| : 2.3139
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 | | -0.641330 |
| 3 3 | 1 1 | 61 | | 0.641330 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.156588 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.156588 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.140351 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183589
Printed all double excitations greater than 0.079342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8199 %
Double Excitation Contribution : 21.1801 %
||T1||/||T2|| : 1.9291
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 | | -0.288790 |
| 2 2 | 1 1 | 56 | | 0.575887 |
| 3 3 | 1 1 | 61 | | 0.575887 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.136624 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.136624 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.140670 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.264442 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.177561
Printed all double excitations greater than 0.092044
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207350 5.642282
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.099952079929082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2942 %
Double Excitation Contribution : 15.7058 %
||T1||/||T2|| : 2.3167
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 | | -0.641454 |
| 3 3 | 1 1 | 61 | | 0.641454 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.156456 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.156456 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.140066 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.140066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.183624
Printed all double excitations greater than 0.079261
--------------------------
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= 0.234071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017355793 5.4895043565
2 0.2066746015 5.6239019883
3 0.2329758362 6.3395949905
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.105566563655543
@@ 1 2 -124.100627541413473
@@ 1 3 -124.074326306731535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2616 %
Double Excitation Contribution (+/-): 3.8648 % / 2.8737 %
||T1||/||T2|| : 3.7202
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 | | 0.671464 |
| 3 3 | 1 1 | 61 | | 0.671464 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.081418 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.080468 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.081418 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.080468 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.128390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193144
Printed all double excitations greater than 0.051917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9243 %
Double Excitation Contribution (+/-): 1.9813 % / 5.0944 %
||T1||/||T2|| : 3.6239
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 | | -0.673370 |
| 3 3 | 1 1 | 61 | | 0.673370 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.079314 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.084088 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.079314 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.084088 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.137212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192794
Printed all double excitations greater than 0.053200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1660 %
Double Excitation Contribution (+/-): 0.3909 % / 1.4432 %
||T1||/||T2|| : 7.3160
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 | | 0.951087 |
| 1 1 | 3 5 | 47 | | -0.227137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.030915 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.035265 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046866 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.035265 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046866 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027474 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027085
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= 0.232976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201759 5.490130
2 0.206701 5.624607
3 0.232978 6.339641
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.074324608186757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2663 %
Double Excitation Contribution (+/-): 3.8615 % / 2.8722 %
||T1||/||T2|| : 3.7216
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 | | 0.671478 |
| 3 3 | 1 1 | 61 | | 0.671478 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.081395 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.080442 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.081395 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.080442 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.128313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9292 %
Double Excitation Contribution (+/-): 1.9800 % / 5.0908 %
||T1||/||T2|| : 3.6253
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 | | -0.673388 |
| 3 3 | 1 1 | 61 | | 0.673388 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.079284 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.084066 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.079284 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.084066 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.137130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1660 %
Double Excitation Contribution (+/-): 0.3909 % / 1.4431 %
||T1||/||T2|| : 7.3161
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 | | 0.951089 |
| 1 1 | 3 5 | 47 | | -0.227138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | 0.030915 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.035266 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046865 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.035266 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046865 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | -0.027474 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | -0.027474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027085
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= 0.206701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202163 5.501134
2 0.207170 5.637390
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= 0.207170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202168 5.501260
2 0.207175 5.637508
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.100127537695855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3856 %
Double Excitation Contribution (+/-): 3.7729 % / 2.8415 %
||T1||/||T2|| : 3.7575
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 | | 0.671854 |
| 3 3 | 1 1 | 61 | | 0.671854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.080810 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.079812 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.080810 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.079812 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.126027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.051437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0486 %
Double Excitation Contribution (+/-): 1.9517 % / 4.9997 %
||T1||/||T2|| : 3.6586
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 | | -0.673854 |
| 3 3 | 1 1 | 61 | | 0.673854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.078664 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.083501 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.078664 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.083501 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.134984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192923
Printed all double excitations greater than 0.052731
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202226 5.502848
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.105076203438841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4047 %
Double Excitation Contribution (+/-): 3.7580 % / 2.8373 %
||T1||/||T2|| : 3.7633
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 | | 0.671929 |
| 3 3 | 1 1 | 61 | | 0.671929 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.080707 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.079737 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.080707 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.079737 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.125651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193292
Printed all double excitations greater than 0.051363
*******************************************************************************
--------------------------
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= 0.362468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900381480 5.1712010608
2 0.2972578551 8.0887977038
3 0.3394673568 9.2373766735
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.117263994895481
@@ 2 2 -124.010044287860296
@@ 2 3 -123.967834786099530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2745 %
Double Excitation Contribution : 11.7255 %
||T1||/||T2|| : 2.7438
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 | | -0.258160 |
| 2 1 | 1 5 | 21 | | 0.887117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098270 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092210 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094699 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.168115 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069339 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.090399 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.081120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.187909
Printed all double excitations greater than 0.068485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2684 %
Double Excitation Contribution : 18.7316 %
||T1||/||T2|| : 2.0829
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 | | 0.863178 |
| 2 1 | 1 4 | 16 | | 0.180342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.161820 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.142337 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.127669 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.230906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.180298
Printed all double excitations greater than 0.086560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7746 %
Double Excitation Contribution : 30.2254 %
||T1||/||T2|| : 1.5194
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 | | -0.207721 |
| 2 1 | 1 4 | 16 | | 0.750191 |
| 2 1 | 1 5 | 21 | | 0.271703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.300299 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.118857 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.253155 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.203529 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.167062
Printed all double excitations greater than 0.109955
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= 0.339467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190214 5.175977
2 0.297518 8.095874
3 0.340071 9.253803
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= 0.340071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190208 5.175810
2 0.297509 8.095636
3 0.340055 9.253366
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.967247177554157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3869 %
Double Excitation Contribution : 11.6131 %
||T1||/||T2|| : 2.7588
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 | | -0.257840 |
| 2 1 | 1 5 | 21 | | 0.887831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.097413 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.091170 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094443 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.167584 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.069177 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.089263 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.079893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.188029
Printed all double excitations greater than 0.068156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4952 %
Double Excitation Contribution : 18.5048 %
||T1||/||T2|| : 2.0986
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 | | 0.864781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.160653 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.140939 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.125512 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.230010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.180549
Printed all double excitations greater than 0.086034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1573 %
Double Excitation Contribution : 29.8427 %
||T1||/||T2|| : 1.5333
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 | | -0.206243 |
| 2 1 | 1 4 | 16 | | 0.753050 |
| 2 1 | 1 5 | 21 | | 0.271957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.301106 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.118473 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.249971 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.200039 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.138226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.167520
Printed all double excitations greater than 0.109257
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= 0.297509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190520 5.184315
2 0.297966 8.108078
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= 0.297966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190516 5.184195
2 0.297960 8.107913
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.009341824947697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5797 %
Double Excitation Contribution : 11.4203 %
||T1||/||T2|| : 2.7850
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 | | -0.257162 |
| 2 1 | 1 5 | 21 | | 0.889095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095935 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.089420 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094018 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.166656 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068890 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.087331 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.077700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188234
Printed all double excitations greater than 0.067588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8823 %
Double Excitation Contribution : 18.1177 %
||T1||/||T2|| : 2.1259
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 | | 0.867525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.158609 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.138541 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.121779 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.228526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.180978
Printed all double excitations greater than 0.085130
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191229 5.203614
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191224 5.203460
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.116078487480067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9987 %
Double Excitation Contribution : 11.0013 %
||T1||/||T2|| : 2.8443
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 | | -0.255869 |
| 2 1 | 1 5 | 21 | | 0.891785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092579 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085499 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.093060 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.164536 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.068228 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.083100 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188678
Printed all double excitations greater than 0.066336
*******************************************************************************
--------------------------
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= 0.294149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172231764 3.1898048922
2 0.2704165063 7.3584074504
3 0.2870649731 7.8114352768
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.190078966498604
@@ 2 2 -124.036885636605462
@@ 2 3 -124.020237169811665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6612 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1088 %
||T1||/||T2|| : 8.5845
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 | | 0.957899 |
| 2 1 | 2 5 | 22 | | -0.212849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024715 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030375 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038511 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025923 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1550 %
Double Excitation Contribution (+/-): 1.6511 % / 7.1939 %
||T1||/||T2|| : 3.2103
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 | | -0.322804 |
| 2 1 | 1 4 | 16 | | 0.864878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126694 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092783 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.102861 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.121557 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.081258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2971 %
Double Excitation Contribution (+/-): 0.9733 % / 4.7295 %
||T1||/||T2|| : 4.0663
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 | | 0.906951 |
| 2 1 | 1 4 | 16 | | 0.273578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079990 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065742 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.073618 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.051044 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.095479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047761
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= 0.287065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117237 3.190187
2 0.270567 7.362494
3 0.287130 7.813196
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.020172463827294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6643 %
Double Excitation Contribution (+/-): 0.2292 % / 1.1065 %
||T1||/||T2|| : 8.5947
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 | | 0.957905 |
| 2 1 | 2 5 | 22 | | -0.212854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024643 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030290 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038478 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025886 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2278 %
Double Excitation Contribution (+/-): 1.6310 % / 7.1411 %
||T1||/||T2|| : 3.2249
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 | | -0.325252 |
| 2 1 | 1 4 | 16 | | 0.864407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126498 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092491 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.101947 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.120590 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.080675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191027
Printed all double excitations greater than 0.059236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution (+/-): 0.9682 % / 4.7173 %
||T1||/||T2|| : 4.0729
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 | | 0.906216 |
| 2 1 | 1 4 | 16 | | 0.276312 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079712 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.065427 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.073321 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.050979 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | 0.095263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.270567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117271 3.191104
2 0.270879 7.370990
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= 0.270879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117271 3.191107
2 0.270879 7.370990
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 -124.036423228792003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6726 %
Double Excitation Contribution (+/-): 0.2272 % / 1.1002 %
||T1||/||T2|| : 8.6218
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 | | 0.957911 |
| 2 1 | 2 5 | 22 | | -0.212917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024460 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030093 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038418 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025814 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3955 %
Double Excitation Contribution (+/-): 1.5791 % / 7.0255 %
||T1||/||T2|| : 3.2591
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 | | -0.330488 |
| 2 1 | 1 4 | 16 | | 0.863471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126396 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.092012 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.099566 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.118238 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.079016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191202
Printed all double excitations greater than 0.058667
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117554 3.198797
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117554 3.198800
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 -124.189748416879553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7382 %
Double Excitation Contribution (+/-): 0.2117 % / 1.0501 %
||T1||/||T2|| : 8.8460
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 | | 0.957978 |
| 2 1 | 2 5 | 22 | | -0.213313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022918 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028610 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.037824 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.025267 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022466
*******************************************************************************
--------------------------
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= 0.362468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1900381480 5.1712010608
2 0.2972578551 8.0887977038
3 0.3394673568 9.2373766735
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.117263994895481
@@ 3 2 -124.010044287860296
@@ 3 3 -123.967834786099544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2745 %
Double Excitation Contribution : 11.7255 %
||T1||/||T2|| : 2.7438
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 | | -0.258160 |
| 3 1 | 1 5 | 21 | | 0.887117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092210 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098270 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094699 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.081120 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.168115 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069339 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.090399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.187909
Printed all double excitations greater than 0.068485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2684 %
Double Excitation Contribution : 18.7316 %
||T1||/||T2|| : 2.0829
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 | | 0.863178 |
| 3 1 | 1 4 | 16 | | 0.180342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.230906 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.142337 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.127669 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.161820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.180298
Printed all double excitations greater than 0.086560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7746 %
Double Excitation Contribution : 30.2254 %
||T1||/||T2|| : 1.5194
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 | | -0.207721 |
| 3 1 | 1 4 | 16 | | 0.750191 |
| 3 1 | 1 5 | 21 | | 0.271703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.300299 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.203529 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.118857 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.253155 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.167062
Printed all double excitations greater than 0.109955
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= 0.339467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190214 5.175977
2 0.297518 8.095874
3 0.340071 9.253803
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= 0.340071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190208 5.175810
2 0.297509 8.095636
3 0.340055 9.253366
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.967247177554157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3869 %
Double Excitation Contribution : 11.6131 %
||T1||/||T2|| : 2.7588
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 | | -0.257840 |
| 3 1 | 1 5 | 21 | | 0.887831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.091170 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.097413 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094443 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.079893 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.167584 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.069177 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.089263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.188029
Printed all double excitations greater than 0.068156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4952 %
Double Excitation Contribution : 18.5048 %
||T1||/||T2|| : 2.0986
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 | | 0.864781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.230010 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.140939 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.125512 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.160653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.180549
Printed all double excitations greater than 0.086034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1573 %
Double Excitation Contribution : 29.8427 %
||T1||/||T2|| : 1.5333
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 | | -0.206243 |
| 3 1 | 1 4 | 16 | | 0.753050 |
| 3 1 | 1 5 | 21 | | 0.271957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.301106 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.200039 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.118473 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.249971 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.138226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.167520
Printed all double excitations greater than 0.109257
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= 0.297509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190520 5.184315
2 0.297966 8.108078
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= 0.297966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190516 5.184195
2 0.297960 8.107913
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.009341824947683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5797 %
Double Excitation Contribution : 11.4203 %
||T1||/||T2|| : 2.7850
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 | | -0.257162 |
| 3 1 | 1 5 | 21 | | 0.889095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.089420 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095935 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.094018 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.077700 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.166656 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068890 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.087331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.188234
Printed all double excitations greater than 0.067588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8823 %
Double Excitation Contribution : 18.1177 %
||T1||/||T2|| : 2.1259
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 | | 0.867525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.228526 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.138541 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.121779 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.158609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.180978
Printed all double excitations greater than 0.085130
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191229 5.203614
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191224 5.203460
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.116078487480067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9987 %
Double Excitation Contribution : 11.0013 %
||T1||/||T2|| : 2.8443
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 | | -0.255869 |
| 3 1 | 1 5 | 21 | | 0.891785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085499 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092579 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | 1334 | 0.093060 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072977 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.164536 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.068228 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.083100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188678
Printed all double excitations greater than 0.066336
*******************************************************************************
--------------------------
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= 0.294149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172231764 3.1898048922
2 0.2704165063 7.3584074504
3 0.2870649731 7.8114352768
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.190078966498618
@@ 3 2 -124.036885636605462
@@ 3 3 -124.020237169811665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6612 %
Double Excitation Contribution (+/-): 0.2300 % / 1.1088 %
||T1||/||T2|| : 8.5845
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 | | 0.957899 |
| 3 1 | 2 5 | 22 | | -0.212849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030375 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038511 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025923 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036374 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1550 %
Double Excitation Contribution (+/-): 1.6511 % / 7.1939 %
||T1||/||T2|| : 3.2103
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 | | -0.322804 |
| 3 1 | 1 4 | 16 | | 0.864878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126694 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.121557 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092783 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.102861 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.081258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.190950
Printed all double excitations greater than 0.059481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2971 %
Double Excitation Contribution (+/-): 0.9733 % / 4.7295 %
||T1||/||T2|| : 4.0663
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 | | 0.906951 |
| 3 1 | 1 4 | 16 | | 0.273578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.095479 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.073618 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.051044 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079990 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047761
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= 0.287065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117237 3.190187
2 0.270567 7.362494
3 0.287130 7.813196
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.020172463827294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6643 %
Double Excitation Contribution (+/-): 0.2292 % / 1.1065 %
||T1||/||T2|| : 8.5947
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 | | 0.957905 |
| 3 1 | 2 5 | 22 | | -0.212854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030290 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038478 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025886 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036296 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2278 %
Double Excitation Contribution (+/-): 1.6310 % / 7.1411 %
||T1||/||T2|| : 3.2249
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 | | -0.325252 |
| 3 1 | 1 4 | 16 | | 0.864407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126498 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.120590 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092491 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.101947 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.080675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191027
Printed all double excitations greater than 0.059236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3146 %
Double Excitation Contribution (+/-): 0.9682 % / 4.7173 %
||T1||/||T2|| : 4.0729
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 | | 0.906216 |
| 3 1 | 1 4 | 16 | | 0.276312 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | 0.095263 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.073321 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.050979 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079712 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.065427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047688
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= 0.270567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117271 3.191104
2 0.270879 7.370990
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= 0.270879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117271 3.191107
2 0.270879 7.370990
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 -124.036423228792003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6726 %
Double Excitation Contribution (+/-): 0.2272 % / 1.1002 %
||T1||/||T2|| : 8.6218
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 | | 0.957911 |
| 3 1 | 2 5 | 22 | | -0.212917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030093 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.038418 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025814 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036064 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3955 %
Double Excitation Contribution (+/-): 1.5791 % / 7.0255 %
||T1||/||T2|| : 3.2591
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 | | -0.330488 |
| 3 1 | 1 4 | 16 | | 0.863471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.126396 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.118238 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.092012 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.099566 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.079016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.191202
Printed all double excitations greater than 0.058667
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117554 3.198797
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117554 3.198800
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 -124.189748416879553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7382 %
Double Excitation Contribution (+/-): 0.2117 % / 1.0501 %
||T1||/||T2|| : 8.8460
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 | | 0.957978 |
| 3 1 | 2 5 | 22 | | -0.213313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028610 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.037824 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.025267 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.034015 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022466
*******************************************************************************
--------------------------
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= 0.423706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2015375505 5.4841157183
2 0.2049203869 5.5761673806
3 0.3679094193 10.0113245620
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.105764592471203
@@ 4 2 -124.102381756023391
@@ 4 3 -123.939392723670622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1960 %
Double Excitation Contribution : 21.8040 %
||T1||/||T2|| : 1.8938
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 | | 0.617444 |
| 3 2 | 1 1 | 11 | | 0.617444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.154641 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.162992 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.151159 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.151159 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.162992 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.154641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.176857
Printed all double excitations greater than 0.093390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9947 %
Double Excitation Contribution : 21.0053 %
||T1||/||T2|| : 1.9393
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 | | 0.620608 |
| 3 2 | 1 1 | 11 | | -0.620608 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.150518 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.163437 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.150518 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.150518 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.163437 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.150518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.177758
Printed all double excitations greater than 0.091663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7622 %
Double Excitation Contribution : 97.2378 %
||T1||/||T2|| : 0.1685
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 | | 0.045905 |
| 3 2 | 1 1 | 11 | | 0.045905 |
| 4 1 | 1 5 | 9 | | 0.152429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.928078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.033240
Printed all double excitations greater than 0.197218
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= 0.367909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203261 5.531001
2 0.206527 5.619886
3 0.369885 10.065091
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= 0.369885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203204 5.529464
2 0.206475 5.618462
3 0.369817 10.063240
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.937484881674180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0122 %
Double Excitation Contribution : 20.9878 %
||T1||/||T2|| : 1.9403
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 | | 0.620766 |
| 3 2 | 1 1 | 11 | | 0.620766 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.150297 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.160294 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.146559 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.146559 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.160294 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.150297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.177778
Printed all double excitations greater than 0.091625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8320 %
Double Excitation Contribution : 20.1680 %
||T1||/||T2|| : 1.9896
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 | | 0.623997 |
| 3 2 | 1 1 | 11 | | -0.623997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.145688 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.160854 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.145688 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.145688 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.160854 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.145688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.178698
Printed all double excitations greater than 0.089818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8022 %
Double Excitation Contribution : 97.1978 %
||T1||/||T2|| : 0.1698
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 | | 0.046529 |
| 3 2 | 1 1 | 11 | | 0.046529 |
| 4 1 | 1 5 | 9 | | 0.153411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.927762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.033479
Printed all double excitations greater than 0.197178
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= 0.206475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207369 5.642809
2 0.210363 5.724278
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= 0.210363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207286 5.640546
2 0.210283 5.722099
Converged root to diff. 0.000080 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.097018885770396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9542 %
Double Excitation Contribution : 19.0458 %
||T1||/||T2|| : 2.0617
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 | | 0.628615 |
| 3 2 | 1 1 | 11 | | 0.628615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139637 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.153439 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.135316 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135316 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.153439 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.179949
Printed all double excitations greater than 0.087283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8109 %
Double Excitation Contribution : 18.1891 %
||T1||/||T2|| : 2.1208
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 | | 0.631948 |
| 3 2 | 1 1 | 11 | | -0.631948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.133932 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.154256 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.133932 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.133932 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.154256 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.180899
Printed all double excitations greater than 0.085297
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207350 5.642283
Converged root to diff. -0.000064 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.099952043396925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9849 %
Double Excitation Contribution : 19.0151 %
||T1||/||T2|| : 2.0637
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 | | 0.628736 |
| 3 2 | 1 1 | 11 | | 0.628736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.139454 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.153353 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.135125 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135125 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.153353 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.139454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.179983
Printed all double excitations greater than 0.087213
*******************************************************************************
--------------------------
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= 0.385448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033898024 5.5345180569
2 0.2043480502 5.5605933055
3 0.3099571322 8.4343626117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.103912340554103
@@ 4 2 -124.102954092768869
@@ 4 3 -123.997345010777195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0747 %
Double Excitation Contribution (+/-): 2.1767 % / 5.7485 %
||T1||/||T2|| : 3.4085
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 | | 0.670030 |
| 3 2 | 1 1 | 11 | | 0.670030 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.078010 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.083441 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.088038 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.073828 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.073828 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.083441 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.088038 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.078010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191911
Printed all double excitations greater than 0.056304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6056 %
Double Excitation Contribution (+/-): 2.2345 % / 6.1599 %
||T1||/||T2|| : 3.3034
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 | | 0.668392 |
| 3 2 | 1 1 | 11 | | -0.668392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.081100 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.084181 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.088497 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.075001 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.075001 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.084181 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.088497 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.081100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8334 %
Double Excitation Contribution (+/-): 13.1421 % / 84.0244 %
||T1||/||T2|| : 0.1708
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 | | 0.117683 |
| 3 2 | 1 1 | 11 | | -0.117683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.218378 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.344388 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.847994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.033666
Printed all double excitations greater than 0.197146
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= 0.309957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205140 5.582130
2 0.206303 5.613785
3 0.313299 8.525310
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= 0.313299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205067 5.580154
2 0.206225 5.611658
3 0.313158 8.521459
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= 0.313158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205066 5.580118
2 0.206223 5.611625
3 0.313164 8.521623
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.994138260747064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5169 %
Double Excitation Contribution (+/-): 2.0754 % / 5.4076 %
||T1||/||T2|| : 3.5162
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 | | 0.671768 |
| 3 2 | 1 1 | 11 | | 0.671768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074374 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.081315 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.086056 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.069923 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.069923 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.081315 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.086056 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.074374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192371
Printed all double excitations greater than 0.054710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0595 %
Double Excitation Contribution (+/-): 2.1267 % / 5.8138 %
||T1||/||T2|| : 3.4049
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 | | 0.670186 |
| 3 2 | 1 1 | 11 | | -0.670186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.077761 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.081962 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.086431 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.071234 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071234 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.081962 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.086431 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.077761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.191895
Printed all double excitations greater than 0.056358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8957 %
Double Excitation Contribution (+/-): 12.9077 % / 84.1966 %
||T1||/||T2|| : 0.1727
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 | | 0.119005 |
| 3 2 | 1 1 | 11 | | -0.119005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | 0.214504 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.341247 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.849710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.034034
Printed all double excitations greater than 0.197083
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= 0.206223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207189 5.637898
2 0.208605 5.676427
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= 0.208605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207139 5.636545
2 0.208547 5.674846
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.098755400879242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0416 %
Double Excitation Contribution (+/-): 1.9527 % / 5.0057 %
||T1||/||T2|| : 3.6567
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 | | 0.673835 |
| 3 2 | 1 1 | 11 | | 0.673835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069948 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.078674 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.083524 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065187 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065187 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.078674 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083524 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192916
Printed all double excitations greater than 0.052757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6002 %
Double Excitation Contribution (+/-): 1.9964 % / 5.4034 %
||T1||/||T2|| : 3.5375
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 | | 0.672324 |
| 3 2 | 1 1 | 11 | | -0.672324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.073666 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.079212 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.083799 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.066644 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.066644 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.079212 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083799 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.073666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192458
Printed all double excitations greater than 0.054405
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207176 5.637555
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.100125784392745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0466 %
Double Excitation Contribution (+/-): 1.9515 % / 5.0019 %
||T1||/||T2|| : 3.6581
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 | | 0.673851 |
| 3 2 | 1 1 | 11 | | 0.673851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.069908 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.078655 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.083499 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.065154 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.065154 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.078655 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.083499 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.069908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052738
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0089515030
Total MP2 energy: -124.2766872424
Total CC2 energy: -124.2913919163
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1910213 | 5.19795 | 41924.319 | 86.64 |
| ^1A1 | 2 | 0.1923706 | 5.23467 | 42220.476 | 90.05 |
| ^1A1 | 3 | 0.3498334 | 9.51945 | 76779.555 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1869640 | 5.08755 | 41033.863 | 96.11 |
| ^3A1 | 2 | 0.1918527 | 5.22058 | 42106.793 | 95.81 |
| ^3A1 | 3 | 0.2334268 | 6.35187 | 51231.250 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1883039 | 5.12401 | 41327.932 | 92.99 |
| ^1B1 | 2 | 0.3063685 | 8.33671 | 67240.121 | 91.08 |
| ^1B1 | 3 | 0.3632915 | 9.88567 | 79733.274 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1064904 | 2.89775 | 23371.941 | 99.27 |
| ^3B1 | 2 | 0.2794369 | 7.60387 | 61329.314 | 97.18 |
| ^3B1 | 3 | 0.2928362 | 7.96848 | 64270.111 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1883039 | 5.12401 | 41327.932 | 92.99 |
| ^1B2 | 2 | 0.3063685 | 8.33671 | 67240.121 | 91.08 |
| ^1B2 | 3 | 0.3632915 | 9.88567 | 79733.274 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1064904 | 2.89775 | 23371.941 | 99.27 |
| ^3B2 | 2 | 0.2794369 | 7.60387 | 61329.314 | 97.18 |
| ^3B2 | 3 | 0.2928362 | 7.96848 | 64270.111 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1923713 | 5.23469 | 42220.631 | 87.14 |
| ^1A2 | 2 | 0.1947357 | 5.29903 | 42739.556 | 88.05 |
| ^1A2 | 3 | 0.6018028 | 16.37589 | 132080.452 | 86.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1918524 | 5.22057 | 42106.734 | 95.81 |
| ^3A2 | 2 | 0.1939123 | 5.27662 | 42558.837 | 95.50 |
| ^3A2 | 3 | 0.6031579 | 16.41276 | 132377.864 | 94.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1003706612
2 ^1A1 -124.0990212699
3 ^1A1 -123.9415585181
1 ^3A1 -124.1044278777
2 ^3A1 -124.0995392500
3 ^3A1 -124.0579651649
1 ^1B1 -124.1030880005
2 ^1B1 -123.9850233779
3 ^1B1 -123.9281003844
1 ^3B1 -124.1849015183
2 ^3B1 -124.0119549974
3 ^3B1 -123.9985557426
1 ^1B2 -124.1030880005
2 ^1B2 -123.9850233779
3 ^1B2 -123.9281003844
1 ^3B2 -124.1849015183
2 ^3B2 -124.0119549974
3 ^3B2 -123.9985557426
1 ^1A2 -124.0990205665
2 ^1A2 -124.0966561688
3 ^1A2 -123.6895890904
1 ^3A2 -124.0995395165
2 ^3A2 -124.0974795871
3 ^3A2 -123.6882339816
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2913919163
Total CCSD energy: -124.2939175745
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2290429 | 6.23257 | 50269.097 | 92.32 |
| ^1A1 | 2 | 0.2484660 | 6.76110 | 54531.974 | 92.31 |
| ^1A1 | 3 | 0.3686480 | 10.03142 | 80908.875 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2164349 | 5.88949 | 47501.961 | 97.35 |
| ^3A1 | 2 | 0.2248862 | 6.11946 | 49356.811 | 97.16 |
| ^3A1 | 3 | 0.2340709 | 6.36939 | 51372.616 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1941162 | 5.28217 | 42603.591 | 92.66 |
| ^1B1 | 2 | 0.3052221 | 8.30552 | 66988.515 | 90.87 |
| ^1B1 | 3 | 0.3624681 | 9.86326 | 79552.545 | 85.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1154986 | 3.14288 | 25349.021 | 99.18 |
| ^3B1 | 2 | 0.2819660 | 7.67269 | 61884.390 | 97.34 |
| ^3B1 | 3 | 0.2941491 | 8.00420 | 64558.270 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1941162 | 5.28217 | 42603.591 | 92.66 |
| ^1B2 | 2 | 0.3052221 | 8.30552 | 66988.515 | 90.87 |
| ^1B2 | 3 | 0.3624681 | 9.86326 | 79552.545 | 85.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1154986 | 3.14288 | 25349.021 | 99.18 |
| ^3B2 | 2 | 0.2819660 | 7.67269 | 61884.390 | 97.34 |
| ^3B2 | 3 | 0.2941491 | 8.00420 | 64558.270 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2290401 | 6.23250 | 50268.491 | 91.35 |
| ^1A2 | 2 | 0.2307871 | 6.28004 | 50651.915 | 92.20 |
| ^1A2 | 3 | 0.4237057 | 11.52962 | 92992.658 | 4.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2248822 | 6.11936 | 49355.946 | 97.16 |
| ^3A2 | 2 | 0.2284523 | 6.21650 | 50139.485 | 96.88 |
| ^3A2 | 3 | 0.3854484 | 10.48858 | 84596.138 | 3.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0648747143
2 ^1A1 -124.0454516158
3 ^1A1 -123.9252696103
1 ^3A1 -124.0774827144
2 ^3A1 -124.0690313928
3 ^3A1 -124.0598467118
1 ^1B1 -124.0998013302
2 ^1B1 -123.9886954397
3 ^1B1 -123.9314495043
1 ^3B1 -124.1784189346
2 ^3B1 -124.0119515463
3 ^3B1 -123.9997684515
1 ^1B2 -124.0998013302
2 ^1B2 -123.9886954397
3 ^1B2 -123.9314495043
1 ^3B2 -124.1784189346
2 ^3B2 -124.0119515463
3 ^3B2 -123.9997684515
1 ^1A2 -124.0648774737
2 ^1A2 -124.0631304668
3 ^1A2 -123.8702118468
1 ^3A2 -124.0690353358
2 ^3A2 -124.0654652686
3 ^3A2 -123.9084692062
Total SCF energy: -124.0089515030
Total RSTAR energy: -124.2939175745
Total CC3 energy: -124.3073021429
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2073501 | 5.64228 | 45508.078 | 84.29 |
| ^1A1 | 2 | 0.2112850 | 5.74936 | 46371.699 | 78.82 |
| ^1A1 | 3 | 0.3568848 | 9.71133 | 78327.158 | 85.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2022259 | 5.50285 | 44383.463 | 93.40 |
| ^3A1 | 2 | 0.2071746 | 5.63751 | 45469.570 | 93.05 |
| ^3A1 | 3 | 0.2329775 | 6.33964 | 51132.658 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1912237 | 5.20346 | 41968.741 | 89.00 |
| ^1B1 | 2 | 0.2979603 | 8.10791 | 65394.730 | 81.88 |
| ^1B1 | 3 | 0.3400550 | 9.25337 | 74633.437 | 70.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1175537 | 3.19880 | 25800.060 | 98.74 |
| ^3B1 | 2 | 0.2708789 | 7.37099 | 59451.049 | 91.40 |
| ^3B1 | 3 | 0.2871297 | 7.81320 | 63017.680 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1912237 | 5.20346 | 41968.741 | 89.00 |
| ^1B2 | 2 | 0.2979603 | 8.10791 | 65394.730 | 81.88 |
| ^1B2 | 3 | 0.3400550 | 9.25337 | 74633.437 | 70.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1175537 | 3.19880 | 25800.060 | 98.74 |
| ^3B2 | 2 | 0.2708789 | 7.37099 | 59451.049 | 91.40 |
| ^3B2 | 3 | 0.2871297 | 7.81320 | 63017.680 | 94.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2073501 | 5.64228 | 45508.086 | 80.98 |
| ^1A2 | 2 | 0.2102833 | 5.72210 | 46151.840 | 81.81 |
| ^1A2 | 3 | 0.3698173 | 10.06324 | 81165.506 | 2.80 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2071764 | 5.63756 | 45469.954 | 93.05 |
| ^3A2 | 2 | 0.2085467 | 5.67485 | 45770.719 | 92.60 |
| ^3A2 | 3 | 0.3131639 | 8.52162 | 68731.527 | 2.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0999520799
2 ^1A1 -124.0960171359
3 ^1A1 -123.9504173492
1 ^3A1 -124.1050762034
2 ^3A1 -124.1001275377
3 ^3A1 -124.0743246082
1 ^1B1 -124.1160784875
2 ^1B1 -124.0093418249
3 ^1B1 -123.9672471776
1 ^3B1 -124.1897484169
2 ^3B1 -124.0364232288
3 ^3B1 -124.0201724638
1 ^1B2 -124.1160784875
2 ^1B2 -124.0093418249
3 ^1B2 -123.9672471776
1 ^3B2 -124.1897484169
2 ^3B2 -124.0364232288
3 ^3B2 -124.0201724638
1 ^1A2 -124.0999520434
2 ^1A2 -124.0970188858
3 ^1A2 -123.9374848817
1 ^3A2 -124.1001257844
2 ^3A2 -124.0987554009
3 ^3A2 -123.9941382607
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1752.177 235.217
Date and time (Linux) : Wed Oct 9 15:38:43 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 29 minutes 12 seconds
Total wall time used in DALTON: 3 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 15:38:43 2019
Host name : nazare077.cluster
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