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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 16:46:21 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 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 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li 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 0.70908813 1.80232214 6.01189955
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:21 2019
Host name : nazare072.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 12
@ 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 6 | 4 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 -106.856448936 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.976857
@ MULPOP Li 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.924263399 7.76D-01 -6.78D-02 4 1 1 0
Virial theorem: -V/T = 2.013428
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.944591481 8.72D-02 -2.03D-02 4 1 1 0
Virial theorem: -V/T = 2.001862
@ MULPOP Li 0.61; F -0.61;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.945265390 1.51D-02 -6.74D-04 4 1 1 0
Virial theorem: -V/T = 2.000575
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.945316595 2.60D-03 -5.12D-05 4 1 1 0
Virial theorem: -V/T = 2.000618
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.945318211 3.28D-04 -1.62D-06 4 1 1 0
Virial theorem: -V/T = 2.000638
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.945318239 7.84D-05 -2.83D-08 4 1 1 0
Virial theorem: -V/T = 2.000641
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.945318240 1.74D-05 -1.35D-09 4 1 1 0
Virial theorem: -V/T = 2.000640
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.945318240 3.18D-06 -6.15D-11 4 1 1 0
Virial theorem: -V/T = 2.000640
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.945318240 4.69D-07 -8.10D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.945318240336 4.69D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11131908 -2.44762022 -1.36948834 -0.48563953 -0.00306770
0.08721978 0.15234696 0.29301316 0.36490469 0.53298459
0.76620045 1.69023934 2.45443290 4.16457124 4.17026254
8.39380831
2 B1 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283
4.16315490
3 B2 -0.46147202 0.04943332 0.19074052 0.43711187 1.79089283
4.16315490
4 A2 0.36490469 4.16457124
E(LUMO) : -0.00306770 au (symmetry 1)
- E(HOMO) : -0.46147202 au (symmetry 2)
------------------------------------------
gap : 0.45840432 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.945318240336
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.945318240336
@ Final gradient norm: 0.000000469309
Date and time (Linux) : Wed Oct 9 16:46:21 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0004 1.0014 0.0561 0.0698 -0.1518 -0.0950 -0.4471
2 Li :s 0.0010 0.0103 -0.0365 -0.1286 -0.0739 -0.0284 -1.3576
3 Li :s -0.0002 -0.0034 -0.0016 0.0587 0.8803 0.4151 1.5843
4 Li :pz 0.0008 -0.0071 -0.0399 -0.0801 -0.1974 -0.4392 0.6528
5 Li :pz -0.0002 0.0031 0.0044 0.0615 -0.4110 1.0847 -0.2839
6 Li :dxx -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284
7 Li :dyy -0.0002 -0.0022 0.0049 -0.0006 -0.0014 0.0664 -0.0284
8 Li :dzz 0.0002 -0.0033 -0.0051 0.0215 0.0258 -0.0647 -0.1716
9 F :s 1.0005 -0.0007 0.0097 0.0057 0.0005 -0.0087 -0.0011
10 F :s 0.0035 0.0198 -0.9427 0.0870 -0.0238 -0.1131 -0.0422
11 F :s -0.0021 0.0009 -0.0321 -0.0135 -0.0165 0.0543 0.0170
12 F :pz -0.0005 -0.0136 0.0328 0.9123 0.0315 -0.0149 -0.0311
13 F :pz 0.0006 0.0042 0.0101 0.0782 0.0095 -0.0863 -0.0005
Orbital 8 9 10 11 12 13 14
1 Li :s -0.2701 0.0000 -0.2715 -1.0447 0.4085 0.5216 -0.0000
2 Li :s -0.7783 0.0000 -0.6803 -4.2523 0.9102 1.3658 0.0000
3 Li :s 0.7861 -0.0000 0.4212 -0.2471 -0.2000 -0.2207 -0.0000
4 Li :pz -0.7797 -0.0000 -1.3049 -0.2731 0.1507 1.0703 -0.0000
5 Li :pz 0.4921 0.0000 0.3919 0.1427 -0.1709 -0.2749 -0.0000
6 Li :dxx -0.2618 -0.4999 0.2293 1.1486 -0.1196 -0.2911 -0.0200
7 Li :dyy -0.2618 0.4999 0.2293 1.1486 -0.1196 -0.2911 0.0200
8 Li :dzz 0.2752 -0.0000 -0.7755 1.0758 -0.2508 0.2152 0.0000
9 F :s 0.0038 0.0000 -0.0703 -0.0054 -0.0484 0.7452 -0.0000
10 F :s 0.1238 0.0000 0.1393 0.0736 -0.2263 3.0237 -0.0000
11 F :s 0.0015 0.0000 1.2849 0.1283 0.2868 -4.7610 0.0000
12 F :pz -0.2091 -0.0000 -0.0120 -0.1072 -1.3815 -0.1921 0.0000
13 F :pz -0.1006 0.0000 -0.2355 -0.2885 1.8051 0.5102 -0.0000
14 F :dxx -0.0011 -0.0031 -0.0278 -0.0007 -0.0163 0.1488 0.5003
15 F :dyy -0.0011 0.0031 -0.0278 -0.0007 -0.0163 0.1488 -0.5003
16 F :dzz 0.0020 0.0000 -0.0219 -0.0060 -0.0076 0.1564 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746
2 Li :px 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339
3 Li :dxz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707
4 F :px -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508
5 F :px -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955
6 F :dxz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1294 0.0209 -1.2385 -0.4498 -0.3344 0.0746
2 Li :py 0.0074 -1.0070 0.7877 0.1372 0.0666 -0.0339
3 Li :dyz -0.0668 0.1016 0.2649 -1.0862 -0.3934 0.0707
4 F :py -0.9065 0.1028 0.1380 0.2803 -1.3915 0.0508
5 F :py -0.0480 0.0082 0.0199 0.2970 1.9187 -0.0955
6 F :dyz 0.0079 -0.0001 0.0040 0.0039 0.0176 1.0017
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9998 -0.0400
2 F :dxy -0.0061 1.0006
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:46:21 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1113
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4476
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -107.1551667464874527
Iter. 1: Coupled cluster CC2 energy : -107.1549077516982891
Iter. 2: Coupled cluster CC2 energy : -107.1581491267626234
Iter. 3: Coupled cluster CC2 energy : -107.1595465306448745
Iter. 4: Coupled cluster CC2 energy : -107.1596500436906041
Iter. 5: Coupled cluster CC2 energy : -107.1596447581896570
Iter. 6: Coupled cluster CC2 energy : -107.1596592492126234
Iter. 7: Coupled cluster CC2 energy : -107.1596654309475696
Iter. 8: Coupled cluster CC2 energy : -107.1596641986972429
Iter. 9: Coupled cluster CC2 energy : -107.1596638754748625
Iter. 10: Coupled cluster CC2 energy : -107.1596637977602740
Iter. 11: Coupled cluster CC2 energy : -107.1596635357990266
Iter. 12: Coupled cluster CC2 energy : -107.1596634494168541
Iter. 13: Coupled cluster CC2 energy : -107.1596634806839603
Iter. 14: Coupled cluster CC2 energy : -107.1596634891312050
CC2 energy converged to within 0.10D-07 is -107.159663489131
Final 2-norm of the CC vector function: 6.35145334D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total MP2 energy: -107.1551667465
Total CC2 energy: -107.1596634891
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1940569542 5.2805583386
2 0.2518110721 6.8521278308
3 0.2584199909 7.0319656599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.965606534958994
@@ 1 2 -106.907852417047295
@@ 1 3 -106.901243498232105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8321 %
Double Excitation Contribution : 8.1679 %
||T1||/||T2|| : 3.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.896641 |
| 1 1 | 2 2 | 14 | | 0.285708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.102321 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.075924 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.076687 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076641 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.092418 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.060067 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.076687 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076641 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.092418 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.060067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7491 %
Double Excitation Contribution : 7.2509 %
||T1||/||T2|| : 3.5765
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 | 25 | | 0.642978 |
| 2 2 | 2 1 | 26 | | 0.212972 |
| 3 3 | 1 1 | 30 | | -0.642978 |
| 3 3 | 2 1 | 31 | | -0.212972 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058236 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058236 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.062203 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.074929 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074188 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062582 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062582 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.062203 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074929 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.074188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192613
Printed all double excitations greater than 0.053855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1197 %
Double Excitation Contribution : 8.8803 %
||T1||/||T2|| : 3.2033
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 | 25 | | 0.654668 |
| 3 3 | 1 1 | 30 | | 0.654668 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.064386 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.072837 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.074028 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.110272 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.061938 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.063241 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.061938 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.063241 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.064386 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072837 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.074028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.190913
Printed all double excitations greater than 0.059600
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928811570 5.2485632694
2 0.2464713346 6.7068261821
3 0.2505165179 6.8169012183
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.966782332153343
@@ 1 2 -106.913192154546138
@@ 1 3 -106.909146971275277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7306 %
Double Excitation Contribution (+/-): 1.2212 % / 2.0482 %
||T1||/||T2|| : 5.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.913887 |
| 1 1 | 2 2 | 14 | | 0.301715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049043 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.038972 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.038691 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.038706 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043482 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.047012 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.038691 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.038706 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043482 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.047012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5177 %
Double Excitation Contribution (+/-): 1.1052 % / 1.3771 %
||T1||/||T2|| : 6.2678
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 | 25 | | 0.645301 |
| 2 2 | 2 1 | 26 | | 0.241807 |
| 3 3 | 1 1 | 30 | | 0.645301 |
| 3 3 | 2 1 | 31 | | 0.241807 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035247 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.048264 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3531 %
Double Excitation Contribution (+/-): 0.7452 % / 1.9017 %
||T1||/||T2|| : 6.0647
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 | 25 | | -0.654044 |
| 2 2 | 2 1 | 26 | | -0.226938 |
| 3 3 | 1 1 | 30 | | 0.654044 |
| 3 3 | 2 1 | 31 | | 0.226938 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036389 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053908 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.032561 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.032561 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032538
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1846282358 5.0239898600
2 0.2623713489 7.1394875798
3 0.2757365027 7.5031719163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.975035253345197
@@ 2 2 -106.897292140259140
@@ 2 3 -106.883926986406635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6577 %
Double Excitation Contribution : 8.3423 %
||T1||/||T2|| : 3.3147
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 | 11 | | 0.894576 |
| 1 2 | 2 1 | 12 | | 0.289105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.090364 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091125 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103034 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064643 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.075838 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.085010 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.076479 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.089955 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.058275 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1203 %
Double Excitation Contribution : 7.8797 %
||T1||/||T2|| : 3.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.904709 |
| 2 1 | 2 2 | 7 | | 0.305464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.083278 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073861 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.092891 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060110 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.075767 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.070892 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.091118 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.097573 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.075768 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5044 %
Double Excitation Contribution : 7.4956 %
||T1||/||T2|| : 3.5130
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 | 11 | | -0.253827 |
| 1 2 | 2 1 | 12 | | 0.879446 |
| 1 2 | 3 1 | 13 | | 0.251094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074566 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.064998 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.082232 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.073089 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.099467 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064490 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.068992 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.062464 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.083424 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.058225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192358
Printed all double excitations greater than 0.054756
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1842605966 5.0139858888
2 0.2612734144 7.1096112624
3 0.2720647404 7.4032581818
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.975402892531562
@@ 2 2 -106.898390074756406
@@ 2 3 -106.887598748702445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.9497 % / 2.0592 %
||T1||/||T2|| : 5.6775
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 | 11 | | 0.914176 |
| 1 2 | 2 1 | 12 | | 0.311918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041874 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042200 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052364 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.038672 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.043191 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039013 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042503 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.045929 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.039561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution (+/-): 1.0050 % / 1.9578 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.922077 |
| 2 1 | 2 2 | 7 | | 0.325914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.036606 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.035898 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.043204 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046806 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.035154 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.038493 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.036041 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.042722 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046330 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048935 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.038786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2816 %
Double Excitation Contribution (+/-): 0.8569 % / 1.8615 %
||T1||/||T2|| : 5.9822
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 | 11 | | -0.275361 |
| 1 2 | 2 1 | 12 | | 0.886776 |
| 1 2 | 3 1 | 13 | | 0.268680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037536 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.038101 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.036225 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.046394 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.034483 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036875 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.041811 |
| 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | 0.034636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.032975
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1846282358 5.0239898600
2 0.2623713489 7.1394875798
3 0.2757365027 7.5031719163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.975035253345197
@@ 3 2 -106.897292140259140
@@ 3 3 -106.883926986406635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6577 %
Double Excitation Contribution : 8.3423 %
||T1||/||T2|| : 3.3147
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 | 13 | | 0.894576 |
| 1 3 | 2 1 | 14 | | 0.289105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.075838 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.076479 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.089955 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.058275 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.090364 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091125 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103034 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064643 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.085010 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.191476
Printed all double excitations greater than 0.057766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1203 %
Double Excitation Contribution : 7.8797 %
||T1||/||T2|| : 3.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.904709 |
| 3 1 | 2 2 | 7 | | 0.305464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.075767 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.070892 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.091118 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.060100 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.083278 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073861 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.092891 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.060110 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.097573 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.075768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5044 %
Double Excitation Contribution : 7.4956 %
||T1||/||T2|| : 3.5130
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 | 13 | | -0.253827 |
| 1 3 | 2 1 | 14 | | 0.879446 |
| 1 3 | 3 1 | 15 | | 0.251094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074566 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.064998 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.068992 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.062464 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.083424 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.058225 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.082232 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.073089 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.099467 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192358
Printed all double excitations greater than 0.054756
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1842605966 5.0139858888
2 0.2612734144 7.1096112624
3 0.2720647404 7.4032581818
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.975402892531562
@@ 3 2 -106.898390074756406
@@ 3 3 -106.887598748702445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9911 %
Double Excitation Contribution (+/-): 0.9497 % / 2.0592 %
||T1||/||T2|| : 5.6775
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 | 13 | | 0.914176 |
| 1 3 | 2 1 | 14 | | 0.311918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.038672 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039013 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.045929 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041874 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042200 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052364 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.043191 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.039561 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution (+/-): 1.0050 % / 1.9578 %
||T1||/||T2|| : 5.7229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.922077 |
| 3 1 | 2 2 | 7 | | 0.325914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.038493 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.036041 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.046330 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.036606 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.035898 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043204 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.046806 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048935 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.038786 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.035154 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.042722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2816 %
Double Excitation Contribution (+/-): 0.8569 % / 1.8615 %
||T1||/||T2|| : 5.9822
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 | 13 | | -0.275361 |
| 1 3 | 2 1 | 14 | | 0.886776 |
| 1 3 | 3 1 | 15 | | 0.268680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037536 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.034483 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.041811 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.038101 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.036225 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.046394 |
| 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | 0.034636 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.032975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518119432 6.8521515354
2 0.2533969192 6.8952809255
3 0.3508470719 9.5470344713
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.907851545917666
@@ 4 2 -106.906266569949551
@@ 4 3 -106.808816417271785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9320 %
Double Excitation Contribution : 8.0680 %
||T1||/||T2|| : 3.3756
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 | 10 | | 0.640149 |
| 2 3 | 2 1 | 11 | | 0.212037 |
| 3 2 | 1 1 | 5 | | 0.640129 |
| 3 2 | 2 1 | 6 | | 0.212029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065028 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.058949 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072254 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.058806 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.057983 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.058804 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063922 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.057984 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063924 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065030 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.058951 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.072257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.191762
Printed all double excitations greater than 0.056808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3169 %
Double Excitation Contribution : 7.6831 %
||T1||/||T2|| : 3.4663
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 | 10 | | -0.642136 |
| 2 3 | 2 1 | 11 | | -0.210448 |
| 3 2 | 1 1 | 5 | | 0.642190 |
| 3 2 | 2 1 | 6 | | 0.210466 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.057730 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.057096 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.072016 |
| 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.057724 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.058230 |
| 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.057729 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.064154 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.058225 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.064149 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.057724 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.057091 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.072010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0162 %
Double Excitation Contribution : 7.9838 %
||T1||/||T2|| : 3.3949
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 | 10 | | -0.210477 |
| 2 3 | 2 1 | 11 | | 0.640525 |
| 3 2 | 1 1 | 5 | | -0.210455 |
| 3 2 | 2 1 | 6 | | 0.640458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | -0.057743 |
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.070767 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.058518 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.063189 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063474 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.058523 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.063196 |
| 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | -0.057749 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063479 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.070774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056511
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2505167429 6.8169073416
2 0.2528548801 6.8805312905
3 0.3498672050 9.5203709364
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.909146746247202
@@ 4 2 -106.906808609077800
@@ 4 3 -106.809796284181033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3532 %
Double Excitation Contribution (+/-): 0.7452 % / 1.9016 %
||T1||/||T2|| : 6.0648
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 | 10 | | 0.654038 |
| 2 3 | 2 1 | 11 | | 0.226931 |
| 3 2 | 1 1 | 5 | | 0.654052 |
| 3 2 | 2 1 | 6 | | 0.226936 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036485 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1929 %
Double Excitation Contribution (+/-): 0.7723 % / 2.0347 %
||T1||/||T2|| : 5.8843
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 | 10 | | 0.658325 |
| 2 3 | 2 1 | 11 | | 0.217386 |
| 3 2 | 1 1 | 5 | | -0.658267 |
| 3 2 | 2 1 | 6 | | -0.217367 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.037154 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.037157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1240 %
Double Excitation Contribution (+/-): 0.8798 % / 1.9962 %
||T1||/||T2|| : 5.8112
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 | 10 | | -0.225872 |
| 2 3 | 2 1 | 11 | | 0.652856 |
| 3 2 | 1 1 | 5 | | -0.225917 |
| 3 2 | 2 1 | 6 | | 0.652999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.035440 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.035431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033918
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1596634891312050
Iter. 1: Coupled cluster CCSD energy : -107.1514840531469019
Iter. 2: Coupled cluster CCSD energy : -107.1537608836873261
Iter. 3: Coupled cluster CCSD energy : -107.1552078688913525
Iter. 4: Coupled cluster CCSD energy : -107.1550773603677840
Iter. 5: Coupled cluster CCSD energy : -107.1550130209065941
Iter. 6: Coupled cluster CCSD energy : -107.1549797941151922
Iter. 7: Coupled cluster CCSD energy : -107.1549655058230286
Iter. 8: Coupled cluster CCSD energy : -107.1549620269426271
Iter. 9: Coupled cluster CCSD energy : -107.1549629348131418
Iter. 10: Coupled cluster CCSD energy : -107.1549631593900216
Iter. 11: Coupled cluster CCSD energy : -107.1549633646054218
Iter. 12: Coupled cluster CCSD energy : -107.1549633642992347
CCSD energy converged to within 0.10D-07 is -107.154963364299
Final 2-norm of the CC vector function: 2.42056090D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1596634891
Total CCSD energy: -107.1549633643
+--------------------------------------------+
! 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: 1334
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 0.2348092010 6.3894833838
2 0.2808673721 7.6427899734
3 0.3002540460 8.1703282065
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.920154163321541
@@ 1 2 -106.874095992232313
@@ 1 3 -106.854709318290446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4365 %
Double Excitation Contribution : 4.5635 %
||T1||/||T2|| : 4.5731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.894076 |
| 1 1 | 2 2 | 14 | | 0.338961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.068634 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070703 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.046040 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.065802 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050747 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.046040 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.065802 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195383
Printed all double excitations greater than 0.042725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3717 %
Double Excitation Contribution : 4.6283 %
||T1||/||T2|| : 4.5394
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 | 25 | | 0.633812 |
| 2 2 | 2 1 | 26 | | 0.255959 |
| 3 3 | 1 1 | 30 | | -0.633812 |
| 3 3 | 2 1 | 31 | | -0.255959 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.054513 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064432 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.045706 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.054513 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064432 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | -0.045706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1397 %
Double Excitation Contribution : 4.8603 %
||T1||/||T2|| : 4.4243
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 | 25 | | 0.664758 |
| 3 3 | 1 1 | 30 | | 0.664758 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.049745 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.061852 |
| 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.047384 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.059427 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.047186 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.047186 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.049745 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.061852 |
| 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.195079
Printed all double excitations greater than 0.044092
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.2317008104 6.3048997723
2 0.2716005286 7.3906263364
3 0.2775175225 7.5516359309
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.923262553946302
@@ 1 2 -106.883362835660392
@@ 1 3 -106.877445841756099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3887 %
Double Excitation Contribution (+/-): 0.4972 % / 1.1141 %
||T1||/||T2|| : 7.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.893944 |
| 1 1 | 2 2 | 14 | | 0.353017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.031263 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.035285 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.027646 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.033022 |
| 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025444 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.027646 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.033022 |
| 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.5242 % / 0.8318 %
||T1||/||T2|| : 8.5291
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 | 25 | | 0.621575 |
| 2 2 | 2 1 | 26 | | 0.286071 |
| 3 3 | 1 1 | 30 | | 0.621575 |
| 3 3 | 2 1 | 31 | | 0.286071 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025424 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.024733 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.025424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5467 %
Double Excitation Contribution (+/-): 0.3180 % / 1.1353 %
||T1||/||T2|| : 8.2345
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 | 25 | | -0.636214 |
| 2 2 | 2 1 | 26 | | -0.272463 |
| 3 3 | 1 1 | 30 | | 0.636214 |
| 3 3 | 2 1 | 31 | | 0.272463 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.026648 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.029190 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025539 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025539 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2192784824 5.9668710345
2 0.2972042751 8.0873397174
3 0.3058051570 8.3213816192
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.935684881863395
@@ 2 2 -106.857759089242577
@@ 2 3 -106.849158207345880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1278 %
Double Excitation Contribution : 4.8722 %
||T1||/||T2|| : 4.4187
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 | 11 | | 0.894750 |
| 1 2 | 2 1 | 12 | | 0.333195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.051116 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.059411 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.083957 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.064815 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.054455 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.047052 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.065876 |
| 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.049740 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4203 %
Double Excitation Contribution : 4.5797 %
||T1||/||T2|| : 4.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.891419 |
| 2 1 | 2 2 | 7 | | 0.374476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.045790 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.047119 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.067166 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050696 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.043896 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064642 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.064636 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069288 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4005 %
Double Excitation Contribution : 4.5995 %
||T1||/||T2|| : 4.5543
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 | 11 | | -0.295474 |
| 1 2 | 2 1 | 12 | | 0.863339 |
| 1 2 | 3 1 | 13 | | 0.301616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.046731 |
| 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.052321 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.048473 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.051381 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.080499 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.064167 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.060390 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.049267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195346
Printed all double excitations greater than 0.042893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2168545692 5.9009130002
2 0.2946480276 8.0177806850
3 0.3009581428 8.1894876546
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.938108795098714
@@ 2 2 -106.860315336726472
@@ 2 3 -106.854005221509084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.3972 % / 1.1915 %
||T1||/||T2|| : 7.8703
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 | 11 | | 0.896738 |
| 1 2 | 2 1 | 12 | | 0.364145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.027938 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.041301 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.032347 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.027036 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.027523 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.033242 |
| 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4779 %
Double Excitation Contribution (+/-): 0.4174 % / 1.1046 %
||T1||/||T2|| : 8.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.892276 |
| 2 1 | 2 2 | 7 | | 0.397631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.025401 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032743 |
| 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025122 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.027195 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032536 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.031797 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034871 |
| 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1241 %
||T1||/||T2|| : 8.1315
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 | 11 | | -0.330072 |
| 1 2 | 2 1 | 12 | | 0.852294 |
| 1 2 | 3 1 | 13 | | 0.317448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025918 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.024935 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.037025 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031186 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.030178 |
| 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.2192784824 5.9668710345
2 0.2972042751 8.0873397174
3 0.3058051570 8.3213816192
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.935684881863395
@@ 3 2 -106.857759089242577
@@ 3 3 -106.849158207345880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1278 %
Double Excitation Contribution : 4.8722 %
||T1||/||T2|| : 4.4187
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 | 13 | | 0.894750 |
| 1 3 | 2 1 | 14 | | 0.333195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.047052 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.065876 |
| 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.049740 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.051116 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.059411 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.083957 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.064815 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.054455 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4203 %
Double Excitation Contribution : 4.5797 %
||T1||/||T2|| : 4.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.891419 |
| 3 1 | 2 2 | 7 | | 0.374476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.043896 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064642 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050010 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.045790 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.047119 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.067166 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050696 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.064636 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4005 %
Double Excitation Contribution : 4.5995 %
||T1||/||T2|| : 4.5543
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 | 13 | | -0.295474 |
| 1 3 | 2 1 | 14 | | 0.863339 |
| 1 3 | 3 1 | 15 | | 0.301616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.046731 |
| 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.052321 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.060390 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.049267 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.048473 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.051381 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.080499 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.064167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195346
Printed all double excitations greater than 0.042893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.2168545692 5.9009130002
2 0.2946480276 8.0177806850
3 0.3009581428 8.1894876546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.938108795098699
@@ 3 2 -106.860315336726472
@@ 3 3 -106.854005221509084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.3972 % / 1.1915 %
||T1||/||T2|| : 7.8703
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 | 13 | | 0.896738 |
| 1 3 | 2 1 | 14 | | 0.364145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.033242 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.027938 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.041301 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.032347 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.027036 |
| 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026901 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.027523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4779 %
Double Excitation Contribution (+/-): 0.4174 % / 1.1046 %
||T1||/||T2|| : 8.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.892276 |
| 3 1 | 2 2 | 7 | | 0.397631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.032536 |
| 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025081 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025401 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.032743 |
| 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025122 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.031797 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034871 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.027195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1241 %
||T1||/||T2|| : 8.1315
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 | 13 | | -0.330072 |
| 1 3 | 2 1 | 14 | | 0.852294 |
| 1 3 | 3 1 | 15 | | 0.317448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025918 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.030178 |
| 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024472 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.024935 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.037025 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.2808675880 7.6427958489
2 0.2822075364 7.6792576991
3 0.3825704659 10.4102719343
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.874095776309332
@@ 4 2 -106.872755827928231
@@ 4 3 -106.772392898425963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0363 %
Double Excitation Contribution : 4.9637 %
||T1||/||T2|| : 4.3756
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 | 10 | | 0.632699 |
| 2 3 | 2 1 | 11 | | 0.255502 |
| 3 2 | 1 1 | 5 | | 0.632699 |
| 3 2 | 2 1 | 6 | | 0.255502 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.058801 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045336 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047700 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.047700 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058801 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.045336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3218 %
Double Excitation Contribution : 4.6782 %
||T1||/||T2|| : 4.5140
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 | 10 | | -0.633989 |
| 2 3 | 2 1 | 11 | | -0.255155 |
| 3 2 | 1 1 | 5 | | 0.633987 |
| 3 2 | 2 1 | 6 | | 0.255154 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.057964 |
| 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.045156 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.047481 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.047481 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.057964 |
| 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.045156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1585 %
Double Excitation Contribution : 4.8415 %
||T1||/||T2|| : 4.4333
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 | 10 | | -0.268342 |
| 2 3 | 2 1 | 11 | | 0.628792 |
| 3 2 | 1 1 | 5 | | -0.268334 |
| 3 2 | 2 1 | 6 | | 0.628773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.058840 |
| 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.044359 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.048162 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.048164 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.058842 |
| 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.044360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044007
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.2775123645 7.5514955726
2 0.2816368955 7.6637297719
3 0.3808970213 10.3647351919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.877450999829847
@@ 4 2 -106.873326468770117
@@ 4 3 -106.774066342967132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5466 %
Double Excitation Contribution (+/-): 0.3180 % / 1.1354 %
||T1||/||T2|| : 8.2343
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 | 10 | | 0.636212 |
| 2 3 | 2 1 | 11 | | 0.272461 |
| 3 2 | 1 1 | 5 | | 0.636212 |
| 3 2 | 2 1 | 6 | | 0.272461 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.028976 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4623 %
Double Excitation Contribution (+/-): 0.3297 % / 1.2081 %
||T1||/||T2|| : 8.0019
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 | 10 | | 0.643502 |
| 2 3 | 2 1 | 11 | | 0.260680 |
| 3 2 | 1 1 | 5 | | -0.643506 |
| 3 2 | 2 1 | 6 | | -0.260681 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029780 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.029780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4374 %
Double Excitation Contribution (+/-): 0.3758 % / 1.1868 %
||T1||/||T2|| : 7.9369
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 | 10 | | -0.288430 |
| 2 3 | 2 1 | 11 | | 0.630560 |
| 3 2 | 1 1 | 5 | | -0.288432 |
| 3 2 | 2 1 | 6 | | 0.630564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.028739 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.028739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025001
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -107.1549633642992347
Iter. 1: Coupled cluster CC3 energy : -107.1590897414096020
Iter. 2: Coupled cluster CC3 energy : -107.1585480704850397
Iter. 3: Coupled cluster CC3 energy : -107.1586822567892199
Iter. 4: Coupled cluster CC3 energy : -107.1587345907929318
Iter. 5: Coupled cluster CC3 energy : -107.1587483606410416
Iter. 6: Coupled cluster CC3 energy : -107.1587474900566832
Iter. 7: Coupled cluster CC3 energy : -107.1587471839536505
Iter. 8: Coupled cluster CC3 energy : -107.1587471951446418
Iter. 9: Coupled cluster CC3 energy : -107.1587471558300706
Iter. 10: Coupled cluster CC3 energy : -107.1587472174600890
Iter. 11: Coupled cluster CC3 energy : -107.1587472227533340
CC3 energy converged to within 0.10D-07 is -107.158747222753
Final 2-norm of the CC vector function: 1.02593149D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1549633643
Total CC3 energy: -107.1587472228
+--------------------------------------------+
! 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: 1334
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= 0.300254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2307044457 6.2777873101
2 0.2811853888 7.6514436477
3 0.2960081861 8.0547924815
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.928042777082055
@@ 1 2 -106.877561833994676
@@ 1 3 -106.862739036644228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4285 %
Double Excitation Contribution : 9.5715 %
||T1||/||T2|| : 3.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.873234 |
| 1 1 | 2 2 | 14 | | 0.319254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.108011 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070717 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083377 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087337 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103486 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083377 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087337 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190188
Printed all double excitations greater than 0.061876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0720 %
Double Excitation Contribution : 7.9280 %
||T1||/||T2|| : 3.4079
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 | 25 | | 0.621176 |
| 2 2 | 2 1 | 26 | | 0.255209 |
| 3 3 | 1 1 | 30 | | -0.621176 |
| 3 3 | 2 1 | 31 | | -0.255209 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058290 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058290 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057471 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083140 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084844 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062415 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062415 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057471 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083140 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191908
Printed all double excitations greater than 0.056313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9075 %
Double Excitation Contribution : 10.0925 %
||T1||/||T2|| : 2.9847
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 | 25 | | 0.643987 |
| 3 3 | 1 1 | 30 | | 0.643987 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081738 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084478 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.115725 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074156 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071626 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074156 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071626 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081738 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.189639
Printed all double excitations greater than 0.063537
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= 0.296008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230727 6.278400
2 0.281194 7.651681
3 0.296031 8.055405
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.862716541223293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4510 %
Double Excitation Contribution : 9.5490 %
||T1||/||T2|| : 3.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.873345 |
| 1 1 | 2 2 | 14 | | 0.319288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107877 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070730 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.083187 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.087182 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.103369 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.083187 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.087182 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.103369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190211
Printed all double excitations greater than 0.061803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0831 %
Double Excitation Contribution : 7.9169 %
||T1||/||T2|| : 3.4104
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 | 25 | | 0.621233 |
| 2 2 | 2 1 | 26 | | 0.255189 |
| 3 3 | 1 1 | 30 | | -0.621233 |
| 3 3 | 2 1 | 31 | | -0.255189 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.058222 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.058222 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057399 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.083056 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084794 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062361 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062361 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057399 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.083056 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9307 %
Double Excitation Contribution : 10.0693 %
||T1||/||T2|| : 2.9885
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 | 25 | | 0.644071 |
| 3 3 | 1 1 | 30 | | 0.644071 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.081627 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084410 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.115490 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074027 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.071551 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074027 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.071551 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.081627 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.189664
Printed all double excitations greater than 0.063464
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= 0.281194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230814 6.280776
2 0.281217 7.652292
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.877530648267566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5278 %
Double Excitation Contribution : 9.4722 %
||T1||/||T2|| : 3.0915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.873711 |
| 1 1 | 2 2 | 14 | | 0.319464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.107423 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070780 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.082539 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.086638 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102964 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.082539 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.086638 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190292
Printed all double excitations greater than 0.061554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1226 %
Double Excitation Contribution : 7.8774 %
||T1||/||T2|| : 3.4197
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 | 25 | | 0.621391 |
| 2 2 | 2 1 | 26 | | 0.255190 |
| 3 3 | 1 1 | 30 | | -0.621391 |
| 3 3 | 2 1 | 31 | | -0.255190 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.057985 |
| 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.057985 |
| 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.057139 |
| 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.082745 |
| 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084612 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062166 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062166 |
| 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | 0.057139 |
| 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.082745 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.084612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191961
Printed all double excitations greater than 0.056134
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231089 6.288247
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231088 6.288236
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.927658793692331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7723 %
Double Excitation Contribution : 9.2277 %
||T1||/||T2|| : 3.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.874696 |
| 1 1 | 2 2 | 14 | | 0.320506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.105938 |
| 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.070915 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.080449 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.084883 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101640 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.080449 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.084883 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.190549
Printed all double excitations greater than 0.060754
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.277518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287559112 6.2247649902
2 0.2738528603 7.4519153986
3 0.2789065533 7.5894333814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.929991311543148
@@ 1 2 -106.884894362455242
@@ 1 3 -106.879840669419522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1912 %
Double Excitation Contribution (+/-): 1.4432 % / 2.3656 %
||T1||/||T2|| : 5.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.890605 |
| 1 1 | 2 2 | 14 | | 0.337661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049729 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039793 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041665 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041422 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043735 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046997 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052369 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039793 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041665 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041422 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043735 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046997 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 1.2169 % / 1.3398 %
||T1||/||T2|| : 6.1735
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 | 25 | | 0.620098 |
| 2 2 | 2 1 | 26 | | 0.284399 |
| 3 3 | 1 1 | 30 | | 0.620098 |
| 3 3 | 2 1 | 31 | | 0.284399 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034882 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049342 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035143 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032479 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035143 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032479 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.6221 % / 2.1037 %
||T1||/||T2|| : 5.9738
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 | 25 | | -0.631977 |
| 2 2 | 2 1 | 26 | | -0.271511 |
| 3 3 | 1 1 | 30 | | 0.631977 |
| 3 3 | 2 1 | 31 | | 0.271511 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036470 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053607 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038190 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036823 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038190 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036823 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
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= 0.278907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228770 6.225159
2 0.273863 7.452200
3 0.278917 7.589717
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.879830235920551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1912 %
Double Excitation Contribution (+/-): 1.4432 % / 2.3656 %
||T1||/||T2|| : 5.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.890605 |
| 1 1 | 2 2 | 14 | | 0.337661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049729 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039793 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041665 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041422 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043734 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046997 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052369 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039793 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041665 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041422 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043734 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046997 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4432 %
Double Excitation Contribution (+/-): 1.2169 % / 1.3399 %
||T1||/||T2|| : 6.1735
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 | 25 | | 0.620098 |
| 2 2 | 2 1 | 26 | | 0.284399 |
| 3 3 | 1 1 | 30 | | 0.620098 |
| 3 3 | 2 1 | 31 | | 0.284399 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034882 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049342 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035143 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032479 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035143 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032479 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution (+/-): 0.6221 % / 2.1037 %
||T1||/||T2|| : 5.9738
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 | 25 | | -0.631977 |
| 2 2 | 2 1 | 26 | | -0.271511 |
| 3 3 | 1 1 | 30 | | 0.631977 |
| 3 3 | 2 1 | 31 | | 0.271511 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036470 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | 0.053607 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038190 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.036823 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038190 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.036823 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
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= 0.273863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228781 6.225444
2 0.273858 7.452051
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.884889391924759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1998 %
Double Excitation Contribution (+/-): 1.4396 % / 2.3606 %
||T1||/||T2|| : 5.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.890654 |
| 1 1 | 2 2 | 14 | | 0.337658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049665 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.039718 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.041587 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.041359 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.043669 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046948 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.052318 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.039718 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.041587 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.041359 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.043669 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046948 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.052318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4470 %
Double Excitation Contribution (+/-): 1.2148 % / 1.3382 %
||T1||/||T2|| : 6.1781
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 | 25 | | 0.620117 |
| 2 2 | 2 1 | 26 | | 0.284389 |
| 3 3 | 1 1 | 30 | | 0.620117 |
| 3 3 | 2 1 | 31 | | 0.284389 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034856 |
| 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.049272 |
| 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035104 |
| 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | -0.032457 |
| 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035104 |
| 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | -0.032457 |
| 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031956
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228977 6.230791
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228979 6.230845
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.929767887049934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3049 %
Double Excitation Contribution (+/-): 1.3903 % / 2.3049 %
||T1||/||T2|| : 5.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.890927 |
| 1 1 | 2 2 | 14 | | 0.338297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.049030 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.038664 |
| 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.040645 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | -0.040456 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | -0.042871 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046287 |
| 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051694 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.038664 |
| 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.040645 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | -0.040456 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | -0.042871 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046287 |
| 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196270
Printed all double excitations greater than 0.038445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.305805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173133861 5.9133980434
2 0.2959239012 8.0524989721
3 0.3070481671 8.3552056453
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.941433836645004
@@ 2 2 -106.862823321565841
@@ 2 3 -106.851699055677173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5806 %
Double Excitation Contribution : 9.4194 %
||T1||/||T2|| : 3.1010
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 | 11 | | 0.873855 |
| 1 2 | 2 1 | 12 | | 0.319808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086858 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094023 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116213 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063762 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080581 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089604 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085269 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2604 %
Double Excitation Contribution : 8.7396 %
||T1||/||T2|| : 3.2314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870029 |
| 2 1 | 2 2 | 7 | | 0.370862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081792 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082078 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099393 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077742 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079710 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097296 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096632 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6526 %
Double Excitation Contribution : 8.3474 %
||T1||/||T2|| : 3.3136
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 | 11 | | -0.281498 |
| 1 2 | 2 1 | 12 | | 0.848997 |
| 1 2 | 3 1 | 13 | | 0.292602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074060 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079759 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.080726 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107542 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063678 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.070815 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070840 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.088060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.307048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217310 5.913299
2 0.295920 8.052393
3 0.307042 8.355046
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.851704932229993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5806 %
Double Excitation Contribution : 9.4194 %
||T1||/||T2|| : 3.1010
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 | 11 | | 0.873858 |
| 1 2 | 2 1 | 12 | | 0.319799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086860 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.094024 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116214 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063762 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080582 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089606 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.085270 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2554 %
Double Excitation Contribution : 8.7446 %
||T1||/||T2|| : 3.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870012 |
| 2 1 | 2 2 | 7 | | 0.370818 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081837 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.082107 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099423 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077788 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079743 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097330 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096673 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191055
Printed all double excitations greater than 0.059143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6484 %
Double Excitation Contribution : 8.3516 %
||T1||/||T2|| : 3.3127
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 | 11 | | -0.281487 |
| 1 2 | 2 1 | 12 | | 0.848978 |
| 1 2 | 3 1 | 13 | | 0.292590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.074085 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.079787 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.080757 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.107559 |
| 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.063674 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.070851 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.070869 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.088084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057798
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= 0.295920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217351 5.914430
2 0.295952 8.053257
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.862795460397606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6237 %
Double Excitation Contribution : 9.3763 %
||T1||/||T2|| : 3.1089
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 | 11 | | 0.874072 |
| 1 2 | 2 1 | 12 | | 0.319873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.086543 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.093752 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.115999 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063793 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.080202 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.089326 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.084949 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.100073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190393
Printed all double excitations greater than 0.061242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2982 %
Double Excitation Contribution : 8.7018 %
||T1||/||T2|| : 3.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.870274 |
| 2 1 | 2 2 | 7 | | 0.370779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.081481 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.081796 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.099186 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.077405 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.079422 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097091 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.096406 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.069622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191100
Printed all double excitations greater than 0.058998
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217642 5.922348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217642 5.922332
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.941105528361547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9388 %
Double Excitation Contribution : 9.0612 %
||T1||/||T2|| : 3.1680
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 | 11 | | 0.875497 |
| 1 2 | 2 1 | 12 | | 0.320794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.084208 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.091759 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114422 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.063978 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.077343 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.087279 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.082525 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.098245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190724
Printed all double excitations greater than 0.060204
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.300958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159029332 5.8750176681
2 0.2942058039 8.0057471658
3 0.3027400318 8.2379753221
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.942844289527471
@@ 2 2 -106.864541418887981
@@ 2 3 -106.856007190913104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6106 %
Double Excitation Contribution (+/-): 0.9884 % / 2.4010 %
||T1||/||T2|| : 5.3389
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 | 11 | | 0.892512 |
| 1 2 | 2 1 | 12 | | 0.349927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042800 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046404 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058404 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038196 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041158 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045376 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039889 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043588 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045579 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051198 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8173 %
Double Excitation Contribution (+/-): 0.9971 % / 2.1855 %
||T1||/||T2|| : 5.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886190 |
| 2 1 | 2 2 | 7 | | 0.395513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037557 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039628 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041545 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049512 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037300 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039428 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038105 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040454 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044182 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049478 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0662 %
Double Excitation Contribution (+/-): 0.8350 % / 2.0987 %
||T1||/||T2|| : 5.7520
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 | 11 | | -0.311660 |
| 1 2 | 2 1 | 12 | | 0.852854 |
| 1 2 | 3 1 | 13 | | 0.311253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037483 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.037273 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.039758 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050730 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035686 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035390 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036956 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034256
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= 0.302740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215889 5.874633
2 0.294199 8.005554
3 0.302754 8.238361
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.855993028387829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6073 %
Double Excitation Contribution (+/-): 0.9894 % / 2.4033 %
||T1||/||T2|| : 5.3362
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 | 11 | | 0.892514 |
| 1 2 | 2 1 | 12 | | 0.349874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042839 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046429 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058421 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038231 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041197 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045398 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039918 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043621 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045594 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051222 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8146 %
Double Excitation Contribution (+/-): 0.9981 % / 2.1873 %
||T1||/||T2|| : 5.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886182 |
| 2 1 | 2 2 | 7 | | 0.395508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037589 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039658 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041566 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049534 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037331 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039457 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.038128 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040479 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044201 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049497 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0662 %
Double Excitation Contribution (+/-): 0.8350 % / 2.0988 %
||T1||/||T2|| : 5.7520
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 | 11 | | -0.311627 |
| 1 2 | 2 1 | 12 | | 0.852866 |
| 1 2 | 3 1 | 13 | | 0.311249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | 0.037482 |
| 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.037272 |
| 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | 0.039757 |
| 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.050730 |
| 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.035685 |
| 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | 0.035389 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.036957 |
| 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.044488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034257
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= 0.294199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215919 5.875452
2 0.294221 8.006166
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.864526019041776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6231 %
Double Excitation Contribution (+/-): 0.9839 % / 2.3931 %
||T1||/||T2|| : 5.3491
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 | 11 | | 0.892577 |
| 1 2 | 2 1 | 12 | | 0.349920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.042688 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.046300 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.058324 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.038047 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.041027 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.045269 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.039763 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.043478 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045480 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051114 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.040191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8283 %
Double Excitation Contribution (+/-): 0.9932 % / 2.1785 %
||T1||/||T2|| : 5.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.886266 |
| 2 1 | 2 2 | 7 | | 0.395494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.037438 |
| 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.039535 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041466 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049441 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.037172 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.039306 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | -0.037993 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.040351 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.044102 |
| 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049399 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.048705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035619
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216156 5.881905
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216158 5.881961
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.942589130718474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7583 %
Double Excitation Contribution (+/-): 0.9358 % / 2.3059 %
||T1||/||T2|| : 5.4633
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 | 11 | | 0.892940 |
| 1 2 | 2 1 | 12 | | 0.350808 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.041402 |
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.045176 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057451 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.036421 |
| 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.039573 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.044166 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | -0.038375 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.042237 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.044450 |
| 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.050151 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.039095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036010
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.305805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173133861 5.9133980434
2 0.2959239012 8.0524989721
3 0.3070481671 8.3552056453
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.941433836645004
@@ 3 2 -106.862823321565841
@@ 3 3 -106.851699055677173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5806 %
Double Excitation Contribution : 9.4194 %
||T1||/||T2|| : 3.1010
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 | 13 | | 0.873855 |
| 1 3 | 2 1 | 14 | | 0.319808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080581 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085269 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100308 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086858 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094023 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116213 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063762 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2604 %
Double Excitation Contribution : 8.7396 %
||T1||/||T2|| : 3.2314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870029 |
| 3 1 | 2 2 | 7 | | 0.370862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077742 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079710 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097296 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081792 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082078 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099393 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096632 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191061
Printed all double excitations greater than 0.059126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6526 %
Double Excitation Contribution : 8.3474 %
||T1||/||T2|| : 3.3136
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 | 13 | | -0.281498 |
| 1 3 | 2 1 | 14 | | 0.848997 |
| 1 3 | 3 1 | 15 | | 0.292602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074060 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.070815 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070840 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.088060 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079759 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.080726 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107542 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191471
Printed all double excitations greater than 0.057784
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= 0.307048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217310 5.913299
2 0.295920 8.052393
3 0.307042 8.355046
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.851704932229993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5806 %
Double Excitation Contribution : 9.4194 %
||T1||/||T2|| : 3.1010
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 | 13 | | 0.873858 |
| 1 3 | 2 1 | 14 | | 0.319799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080582 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.085270 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100309 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086860 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.094024 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116214 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063762 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190348
Printed all double excitations greater than 0.061382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2554 %
Double Excitation Contribution : 8.7446 %
||T1||/||T2|| : 3.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870012 |
| 3 1 | 2 2 | 7 | | 0.370818 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077788 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079743 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097330 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081837 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.082107 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099423 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096673 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191055
Printed all double excitations greater than 0.059143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6484 %
Double Excitation Contribution : 8.3516 %
||T1||/||T2|| : 3.3127
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 | 13 | | -0.281487 |
| 1 3 | 2 1 | 14 | | 0.848978 |
| 1 3 | 3 1 | 15 | | 0.292590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.074085 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.070851 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.070869 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.088084 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.079787 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.080757 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.107559 |
| 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.063674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057798
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= 0.295920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217351 5.914430
2 0.295952 8.053257
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.862795460397606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6237 %
Double Excitation Contribution : 9.3763 %
||T1||/||T2|| : 3.1089
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 | 13 | | 0.874072 |
| 1 3 | 2 1 | 14 | | 0.319873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.080202 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.084949 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.100073 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.086543 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.093752 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.115999 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063793 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.089326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.190393
Printed all double excitations greater than 0.061242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2982 %
Double Excitation Contribution : 8.7018 %
||T1||/||T2|| : 3.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.870274 |
| 3 1 | 2 2 | 7 | | 0.370779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.077405 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.079422 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097091 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.081481 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.081796 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.099186 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.096406 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.069622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.191100
Printed all double excitations greater than 0.058998
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217642 5.922348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217642 5.922332
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.941105528361547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9388 %
Double Excitation Contribution : 9.0612 %
||T1||/||T2|| : 3.1680
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 | 13 | | 0.875497 |
| 1 3 | 2 1 | 14 | | 0.320794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.077343 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.082525 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.098245 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.084208 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.091759 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114422 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.063978 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.087279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190724
Printed all double excitations greater than 0.060204
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.300958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159029332 5.8750176681
2 0.2942058039 8.0057471658
3 0.3027400318 8.2379753221
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.942844289527471
@@ 3 2 -106.864541418887981
@@ 3 3 -106.856007190913104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6106 %
Double Excitation Contribution (+/-): 0.9884 % / 2.4010 %
||T1||/||T2|| : 5.3389
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 | 13 | | 0.892512 |
| 1 3 | 2 1 | 14 | | 0.349927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041158 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043588 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051198 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042800 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046404 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058404 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045376 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040300 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038196 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045579 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8173 %
Double Excitation Contribution (+/-): 0.9971 % / 2.1855 %
||T1||/||T2|| : 5.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886190 |
| 3 1 | 2 2 | 7 | | 0.395513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039428 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040454 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049478 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037557 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039628 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041545 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049512 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048796 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037300 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038105 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0662 %
Double Excitation Contribution (+/-): 0.8350 % / 2.0987 %
||T1||/||T2|| : 5.7520
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 | 13 | | -0.311660 |
| 1 3 | 2 1 | 14 | | 0.852854 |
| 1 3 | 3 1 | 15 | | 0.311253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037483 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035686 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035390 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044488 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.037273 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.039758 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050730 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034256
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= 0.302740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215889 5.874633
2 0.294199 8.005554
3 0.302754 8.238361
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.855993028387843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6073 %
Double Excitation Contribution (+/-): 0.9894 % / 2.4033 %
||T1||/||T2|| : 5.3362
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 | 13 | | 0.892514 |
| 1 3 | 2 1 | 14 | | 0.349874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041197 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043621 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051222 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042839 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046429 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058421 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045398 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040321 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038231 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045594 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8146 %
Double Excitation Contribution (+/-): 0.9981 % / 2.1873 %
||T1||/||T2|| : 5.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886182 |
| 3 1 | 2 2 | 7 | | 0.395508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039457 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040479 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049497 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037589 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039658 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041566 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049534 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048816 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037331 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.038128 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0662 %
Double Excitation Contribution (+/-): 0.8350 % / 2.0988 %
||T1||/||T2|| : 5.7520
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 | 13 | | -0.311627 |
| 1 3 | 2 1 | 14 | | 0.852866 |
| 1 3 | 3 1 | 15 | | 0.311249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | 0.037482 |
| 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.035685 |
| 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | 0.035389 |
| 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.044488 |
| 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.037272 |
| 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | 0.039757 |
| 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.050730 |
| 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.036957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034257
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= 0.294199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215919 5.875452
2 0.294221 8.006166
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.864526019041776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6231 %
Double Excitation Contribution (+/-): 0.9839 % / 2.3931 %
||T1||/||T2|| : 5.3491
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 | 13 | | 0.892577 |
| 1 3 | 2 1 | 14 | | 0.349920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.041027 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.043478 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051114 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.042688 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.046300 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.058324 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.045269 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.040191 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.038047 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045480 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.039763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196594
Printed all double excitations greater than 0.036753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8283 %
Double Excitation Contribution (+/-): 0.9932 % / 2.1785 %
||T1||/||T2|| : 5.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.886266 |
| 3 1 | 2 2 | 7 | | 0.395494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.039306 |
| 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | 0.040351 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.049399 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.037438 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | 0.039535 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041466 |
| 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.049441 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.048705 |
| 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.037172 |
| 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | 0.037993 |
| 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.044102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196803
Printed all double excitations greater than 0.035619
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216156 5.881905
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216158 5.881961
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.942589130718488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7583 %
Double Excitation Contribution (+/-): 0.9358 % / 2.3059 %
||T1||/||T2|| : 5.4633
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 | 13 | | 0.892940 |
| 1 3 | 2 1 | 14 | | 0.350808 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.039573 |
| 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.042237 |
| 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.050151 |
| 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.041402 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.045176 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057451 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.044166 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.039095 |
| 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.036421 |
| 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.044450 |
| 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | 0.038375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196732
Printed all double excitations greater than 0.036010
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.382570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2810127931 7.6467470800
2 0.2825785816 7.6893543537
3 0.3820321123 10.3956225894
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.877734429686967
@@ 4 2 -106.876168641141618
@@ 4 3 -106.776715110413477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0481 %
Double Excitation Contribution : 8.9519 %
||T1||/||T2|| : 3.1892
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 | 10 | | 0.617722 |
| 2 3 | 2 1 | 11 | | 0.253790 |
| 3 2 | 1 1 | 5 | | 0.617723 |
| 3 2 | 2 1 | 6 | | 0.253791 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059863 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063089 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079411 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069482 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069482 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059863 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063089 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2739 %
Double Excitation Contribution : 8.7261 %
||T1||/||T2|| : 3.2342
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 | 10 | | -0.619235 |
| 2 3 | 2 1 | 11 | | -0.252615 |
| 3 2 | 1 1 | 5 | | 0.619234 |
| 3 2 | 2 1 | 6 | | 0.252614 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062071 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078893 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.059475 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069611 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.059475 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069611 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062071 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1467 %
Double Excitation Contribution : 8.8533 %
||T1||/||T2|| : 3.2086
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 | 10 | | -0.262432 |
| 2 3 | 2 1 | 11 | | 0.615516 |
| 3 2 | 1 1 | 5 | | -0.262424 |
| 3 2 | 2 1 | 6 | | 0.615499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078292 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060965 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.068698 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063991 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060966 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.068700 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063993 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190942
Printed all double excitations greater than 0.059509
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= 0.382032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281014 7.646783
2 0.282580 7.689388
3 0.382033 10.395646
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.776714244327152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0481 %
Double Excitation Contribution : 8.9519 %
||T1||/||T2|| : 3.1892
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 | 10 | | 0.617722 |
| 2 3 | 2 1 | 11 | | 0.253790 |
| 3 2 | 1 1 | 5 | | 0.617723 |
| 3 2 | 2 1 | 6 | | 0.253790 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.059863 |
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.063089 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079411 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069482 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.069482 |
| 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.059863 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.063089 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2739 %
Double Excitation Contribution : 8.7261 %
||T1||/||T2|| : 3.2342
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 | 10 | | -0.619235 |
| 2 3 | 2 1 | 11 | | -0.252615 |
| 3 2 | 1 1 | 5 | | 0.619234 |
| 3 2 | 2 1 | 6 | | 0.252614 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.062071 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078893 |
| 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | -0.059475 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.069611 |
| 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.059475 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.069611 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.062071 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.078893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1467 %
Double Excitation Contribution : 8.8533 %
||T1||/||T2|| : 3.2086
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 | 10 | | -0.262431 |
| 2 3 | 2 1 | 11 | | 0.615516 |
| 3 2 | 1 1 | 5 | | -0.262423 |
| 3 2 | 2 1 | 6 | | 0.615499 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078292 |
| 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | -0.060965 |
| 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.068699 |
| 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | -0.063991 |
| 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | -0.060966 |
| 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.068700 |
| 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | -0.063993 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190942
Printed all double excitations greater than 0.059509
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= 0.282580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281217 7.652316
2 0.282766 7.694453
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= 0.282766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281217 7.652307
2 0.282766 7.694446
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.875981530163003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3785 %
Double Excitation Contribution : 8.6215 %
||T1||/||T2|| : 3.2556
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 | 10 | | 0.618942 |
| 2 3 | 2 1 | 11 | | 0.254010 |
| 3 2 | 1 1 | 5 | | 0.618942 |
| 3 2 | 2 1 | 6 | | 0.254010 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061442 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078149 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068087 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068087 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061442 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191184
Printed all double excitations greater than 0.058725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6157 %
Double Excitation Contribution : 8.3843 %
||T1||/||T2|| : 3.3056
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 | 10 | | -0.620499 |
| 2 3 | 2 1 | 11 | | -0.252798 |
| 3 2 | 1 1 | 5 | | 0.620499 |
| 3 2 | 2 1 | 6 | | 0.252798 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.060346 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077628 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068195 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068195 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.060346 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191432
Printed all double excitations greater than 0.057911
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281218 7.652336
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.877529034982501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3823 %
Double Excitation Contribution : 8.6177 %
||T1||/||T2|| : 3.2564
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 | 10 | | 0.618946 |
| 2 3 | 2 1 | 11 | | 0.254032 |
| 3 2 | 1 1 | 5 | | 0.618946 |
| 3 2 | 2 1 | 6 | | 0.254032 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.061421 |
| 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078134 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068071 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068071 |
| 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061421 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.380897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2787749937 7.5858534627
2 0.2822371127 7.6800625112
3 0.3808320200 10.3629664154
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.879972229015394
@@ 4 2 -106.876510110082066
@@ 4 3 -106.777915202763225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1443 %
Double Excitation Contribution (+/-): 0.6541 % / 2.2016 %
||T1||/||T2|| : 5.8324
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 | 10 | | 0.631635 |
| 2 3 | 2 1 | 11 | | 0.271216 |
| 3 2 | 1 1 | 5 | | 0.631635 |
| 3 2 | 2 1 | 6 | | 0.271216 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040114 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034705 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034705 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0221 %
Double Excitation Contribution (+/-): 0.6869 % / 2.2910 %
||T1||/||T2|| : 5.7080
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 | 10 | | 0.637815 |
| 2 3 | 2 1 | 11 | | 0.261347 |
| 3 2 | 1 1 | 5 | | -0.637815 |
| 3 2 | 2 1 | 6 | | -0.261346 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041004 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.035194 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.035194 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8263 %
Double Excitation Contribution (+/-): 0.8964 % / 2.2772 %
||T1||/||T2|| : 5.5235
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 | 10 | | -0.281419 |
| 2 3 | 2 1 | 11 | | 0.627642 |
| 3 2 | 1 1 | 5 | | -0.281421 |
| 3 2 | 2 1 | 6 | | 0.627646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039232 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.037492 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.037492 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035630
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= 0.380832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278774 7.585839
2 0.282237 7.680048
3 0.380831 10.362952
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.777915750063585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1443 %
Double Excitation Contribution (+/-): 0.6541 % / 2.2016 %
||T1||/||T2|| : 5.8324
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 | 10 | | 0.631635 |
| 2 3 | 2 1 | 11 | | 0.271216 |
| 3 2 | 1 1 | 5 | | 0.631635 |
| 3 2 | 2 1 | 6 | | 0.271216 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040114 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034705 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034705 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0221 %
Double Excitation Contribution (+/-): 0.6869 % / 2.2910 %
||T1||/||T2|| : 5.7080
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 | 10 | | 0.637815 |
| 2 3 | 2 1 | 11 | | 0.261347 |
| 3 2 | 1 1 | 5 | | -0.637815 |
| 3 2 | 2 1 | 6 | | -0.261346 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041004 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.035194 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.035194 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8263 %
Double Excitation Contribution (+/-): 0.8964 % / 2.2772 %
||T1||/||T2|| : 5.5235
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 | 10 | | -0.281419 |
| 2 3 | 2 1 | 11 | | 0.627642 |
| 3 2 | 1 1 | 5 | | -0.281420 |
| 3 2 | 2 1 | 6 | | 0.627646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.039232 |
| 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.037492 |
| 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.037492 |
| 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.039231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196801
Printed all double excitations greater than 0.035630
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= 0.282237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278905 7.589403
2 0.282392 7.684274
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= 0.282392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278907 7.589435
2 0.282393 7.684306
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.876354176982048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2688 %
Double Excitation Contribution (+/-): 0.6236 % / 2.1077 %
||T1||/||T2|| : 5.9677
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 | 10 | | 0.632037 |
| 2 3 | 2 1 | 11 | | 0.271340 |
| 3 2 | 1 1 | 5 | | 0.632037 |
| 3 2 | 2 1 | 6 | | 0.271340 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039424 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033944 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033944 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1476 %
Double Excitation Contribution (+/-): 0.6546 % / 2.1978 %
||T1||/||T2|| : 5.8360
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 | 10 | | 0.638364 |
| 2 3 | 2 1 | 11 | | 0.261187 |
| 3 2 | 1 1 | 5 | | -0.638364 |
| 3 2 | 2 1 | 6 | | -0.261187 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040310 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.034439 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.034439 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033778
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278906 7.589425
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.879840981279287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2722 %
Double Excitation Contribution (+/-): 0.6227 % / 2.1051 %
||T1||/||T2|| : 5.9716
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 | 10 | | 0.632050 |
| 2 3 | 2 1 | 11 | | 0.271345 |
| 3 2 | 1 1 | 5 | | 0.632050 |
| 3 2 | 2 1 | 6 | | 0.271345 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039399 |
| 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033923 |
| 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | 0.033923 |
| 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033032
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9453182403
Total MP2 energy: -107.1551667465
Total CC2 energy: -107.1596634891
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1940570 | 5.28056 | 42590.578 | 91.83 |
| ^1A1 | 2 | 0.2518111 | 6.85213 | 55266.142 | 92.75 |
| ^1A1 | 3 | 0.2584200 | 7.03197 | 56716.632 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1928812 | 5.24856 | 42332.520 | 96.73 |
| ^3A1 | 2 | 0.2464713 | 6.70683 | 54094.205 | 97.52 |
| ^3A1 | 3 | 0.2505165 | 6.81690 | 54982.020 | 97.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1846282 | 5.02399 | 40521.214 | 91.66 |
| ^1B1 | 2 | 0.2623713 | 7.13949 | 57583.855 | 92.12 |
| ^1B1 | 3 | 0.2757365 | 7.50317 | 60517.167 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1842606 | 5.01399 | 40440.526 | 96.99 |
| ^3B1 | 2 | 0.2612734 | 7.10961 | 57342.886 | 97.04 |
| ^3B1 | 3 | 0.2720647 | 7.40326 | 59711.308 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1846282 | 5.02399 | 40521.214 | 91.66 |
| ^1B2 | 2 | 0.2623713 | 7.13949 | 57583.855 | 92.12 |
| ^1B2 | 3 | 0.2757365 | 7.50317 | 60517.167 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1842606 | 5.01399 | 40440.526 | 96.99 |
| ^3B2 | 2 | 0.2612734 | 7.10961 | 57342.886 | 97.04 |
| ^3B2 | 3 | 0.2720647 | 7.40326 | 59711.308 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2518119 | 6.85215 | 55266.333 | 91.93 |
| ^1A2 | 2 | 0.2533969 | 6.89528 | 55614.195 | 92.32 |
| ^1A2 | 3 | 0.3508471 | 9.54703 | 77002.031 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2505167 | 6.81691 | 54982.069 | 97.35 |
| ^3A2 | 2 | 0.2528549 | 6.88053 | 55495.231 | 97.19 |
| ^3A2 | 3 | 0.3498672 | 9.52037 | 76786.975 | 97.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9656065350
2 ^1A1 -106.9078524170
3 ^1A1 -106.9012434982
1 ^3A1 -106.9667823322
2 ^3A1 -106.9131921545
3 ^3A1 -106.9091469713
1 ^1B1 -106.9750352533
2 ^1B1 -106.8972921403
3 ^1B1 -106.8839269864
1 ^3B1 -106.9754028925
2 ^3B1 -106.8983900748
3 ^3B1 -106.8875987487
1 ^1B2 -106.9750352533
2 ^1B2 -106.8972921403
3 ^1B2 -106.8839269864
1 ^3B2 -106.9754028925
2 ^3B2 -106.8983900748
3 ^3B2 -106.8875987487
1 ^1A2 -106.9078515459
2 ^1A2 -106.9062665699
3 ^1A2 -106.8088164173
1 ^3A2 -106.9091467462
2 ^3A2 -106.9068086091
3 ^3A2 -106.8097962842
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1596634891
Total CCSD energy: -107.1549633643
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2348092 | 6.38948 | 51534.662 | 95.44 |
| ^1A1 | 2 | 0.2808674 | 7.64279 | 61643.262 | 95.37 |
| ^1A1 | 3 | 0.3002540 | 8.17033 | 65898.145 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2317008 | 6.30490 | 50852.449 | 98.39 |
| ^3A1 | 2 | 0.2716005 | 7.39063 | 59609.425 | 98.64 |
| ^3A1 | 3 | 0.2775175 | 7.55164 | 60908.055 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2192785 | 5.96687 | 48126.064 | 95.13 |
| ^1B1 | 2 | 0.2972043 | 8.08734 | 65228.798 | 95.42 |
| ^1B1 | 3 | 0.3058052 | 8.32138 | 67116.473 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2168546 | 5.90091 | 47594.076 | 98.41 |
| ^3B1 | 2 | 0.2946480 | 8.01778 | 64667.767 | 98.48 |
| ^3B1 | 3 | 0.3009581 | 8.18949 | 66052.677 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2192785 | 5.96687 | 48126.064 | 95.13 |
| ^1B2 | 2 | 0.2972043 | 8.08734 | 65228.798 | 95.42 |
| ^1B2 | 3 | 0.3058052 | 8.32138 | 67116.473 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2168546 | 5.90091 | 47594.076 | 98.41 |
| ^3B2 | 2 | 0.2946480 | 8.01778 | 64667.767 | 98.48 |
| ^3B2 | 3 | 0.3009581 | 8.18949 | 66052.677 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2808676 | 7.64280 | 61643.310 | 95.04 |
| ^1A2 | 2 | 0.2822075 | 7.67926 | 61937.394 | 95.32 |
| ^1A2 | 3 | 0.3825705 | 10.41027 | 83964.511 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2775124 | 7.55150 | 60906.923 | 98.55 |
| ^3A2 | 2 | 0.2816369 | 7.66373 | 61812.153 | 98.46 |
| ^3A2 | 3 | 0.3808970 | 10.36474 | 83597.233 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9201541633
2 ^1A1 -106.8740959922
3 ^1A1 -106.8547093183
1 ^3A1 -106.9232625539
2 ^3A1 -106.8833628357
3 ^3A1 -106.8774458418
1 ^1B1 -106.9356848819
2 ^1B1 -106.8577590892
3 ^1B1 -106.8491582073
1 ^3B1 -106.9381087951
2 ^3B1 -106.8603153367
3 ^3B1 -106.8540052215
1 ^1B2 -106.9356848819
2 ^1B2 -106.8577590892
3 ^1B2 -106.8491582073
1 ^3B2 -106.9381087951
2 ^3B2 -106.8603153367
3 ^3B2 -106.8540052215
1 ^1A2 -106.8740957763
2 ^1A2 -106.8727558279
3 ^1A2 -106.7723928984
1 ^3A2 -106.8774509998
2 ^3A2 -106.8733264688
3 ^3A2 -106.7740663430
Total SCF energy: -106.9453182403
Total RSTAR energy: -107.1549633643
Total CC3 energy: -107.1587472228
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2310884 | 6.28824 | 50718.047 | 90.77 |
| ^1A1 | 2 | 0.2812166 | 7.65229 | 61719.903 | 92.12 |
| ^1A1 | 3 | 0.2960307 | 8.05540 | 64971.224 | 89.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2289793 | 6.23084 | 50255.155 | 96.30 |
| ^3A1 | 2 | 0.2738578 | 7.45205 | 60104.846 | 97.45 |
| ^3A1 | 3 | 0.2789170 | 7.58972 | 61215.202 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2176417 | 5.92233 | 47766.830 | 90.94 |
| ^1B1 | 2 | 0.2959518 | 8.05326 | 64953.903 | 91.30 |
| ^1B1 | 3 | 0.3070423 | 8.35505 | 67387.993 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2161581 | 5.88196 | 47441.217 | 96.76 |
| ^3B1 | 2 | 0.2942212 | 8.00617 | 64574.090 | 96.83 |
| ^3B1 | 3 | 0.3027542 | 8.23836 | 66446.865 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2176417 | 5.92233 | 47766.830 | 90.94 |
| ^1B2 | 2 | 0.2959518 | 8.05326 | 64953.903 | 91.30 |
| ^1B2 | 3 | 0.3070423 | 8.35505 | 67387.993 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2161581 | 5.88196 | 47441.217 | 96.76 |
| ^3B2 | 2 | 0.2942212 | 8.00617 | 64574.090 | 96.83 |
| ^3B2 | 3 | 0.3027542 | 8.23836 | 66446.865 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2812182 | 7.65234 | 61720.258 | 91.38 |
| ^1A2 | 2 | 0.2827657 | 7.69445 | 62059.896 | 91.62 |
| ^1A2 | 3 | 0.3820330 | 10.39565 | 83846.546 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2789062 | 7.58942 | 61212.844 | 97.27 |
| ^3A2 | 2 | 0.2823930 | 7.68431 | 61978.109 | 97.15 |
| ^3A2 | 3 | 0.3808315 | 10.36295 | 83582.846 | 96.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9276587937
2 ^1A1 -106.8775306483
3 ^1A1 -106.8627165412
1 ^3A1 -106.9297678870
2 ^3A1 -106.8848893919
3 ^3A1 -106.8798302359
1 ^1B1 -106.9411055284
2 ^1B1 -106.8627954604
3 ^1B1 -106.8517049322
1 ^3B1 -106.9425891307
2 ^3B1 -106.8645260190
3 ^3B1 -106.8559930284
1 ^1B2 -106.9411055284
2 ^1B2 -106.8627954604
3 ^1B2 -106.8517049322
1 ^3B2 -106.9425891307
2 ^3B2 -106.8645260190
3 ^3B2 -106.8559930284
1 ^1A2 -106.8775290350
2 ^1A2 -106.8759815302
3 ^1A2 -106.7767142443
1 ^3A2 -106.8798409813
2 ^3A2 -106.8763541770
3 ^3A2 -106.7779157501
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 582.757 97.467
Date and time (Linux) : Wed Oct 9 16:47:58 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 minutes 43 seconds
Total wall time used in DALTON: 1 minute 38 seconds
Date and time (Linux) : Wed Oct 9 16:47:58 2019
Host name : nazare072.cluster
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