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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 14:36:57 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00217968 0.00554020 0.01848011
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.421758472 2.36D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.006192
@ MULPOP C 0.14; O -0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.728770342 4.74D-01 -3.07D-01 5 1 1 0
Virial theorem: -V/T = 1.993687
@ MULPOP C 0.01; O -0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.741169518 1.10D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 1.998601
@ MULPOP C 0.01; O -0.01;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.742132364 5.41D-02 -9.63D-04 5 1 1 0
Virial theorem: -V/T = 1.997686
@ MULPOP C 0.03; O -0.03;
-----------------------------------------------------------------------------
@ 5 -112.742261234 1.10D-02 -1.29D-04 5 1 1 0
Virial theorem: -V/T = 1.998197
@ MULPOP C 0.01; O -0.01;
-----------------------------------------------------------------------------
@ 6 -112.742268644 1.56D-03 -7.41D-06 5 1 1 0
Virial theorem: -V/T = 1.998111
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 7 -112.742268775 2.02D-04 -1.31D-07 5 1 1 0
Virial theorem: -V/T = 1.998120
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 8 -112.742268778 3.20D-05 -3.18D-09 5 1 1 0
Virial theorem: -V/T = 1.998121
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 9 -112.742268778 3.64D-06 -9.70D-11 5 1 1 0
Virial theorem: -V/T = 1.998121
@ MULPOP C 0.02; O -0.02;
-----------------------------------------------------------------------------
@ 10 -112.742268778 4.15D-07 -1.45D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.742268777981 4.15D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66873089 -11.33885037 -1.57253863 -0.80888778 -0.53945768
0.38376694 0.65886483 1.01420059 1.16519511 1.34537677
1.84481777 2.43481117 2.71956969 2.94988928 3.97230780
6.10011444
2 B1 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290
3.49785150
3 B2 -0.66652814 0.18429330 0.67485024 1.21172280 1.62141290
3.49785150
4 A2 1.34537677 2.94988928
E(LUMO) : 0.18429330 au (symmetry 2)
- E(HOMO) : -0.53945768 au (symmetry 1)
------------------------------------------
gap : 0.72375099 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: -112.742268777981
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.742268777981
@ Final gradient norm: 0.000000414919
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.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 C :s -0.0001 1.0008 -0.0220 0.0032 -0.0077 -0.0593 0.4942
2 C :s -0.0004 0.0077 0.4544 0.5316 0.6030 -0.1659 2.1547
3 C :s 0.0013 0.0006 -0.1855 -0.2096 0.2525 1.9225 -3.1372
4 C :pz -0.0008 0.0058 0.3441 0.2163 -0.6697 0.1123 -0.7809
5 C :pz 0.0009 -0.0018 -0.1465 -0.1380 0.1464 1.7218 0.7885
6 C :dxx 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617
7 C :dyy 0.0001 -0.0015 -0.0121 -0.0047 0.0081 -0.0310 0.1617
8 C :dzz -0.0004 -0.0000 0.0268 0.0097 -0.0204 0.0146 0.1750
9 O :s 1.0008 -0.0006 -0.0122 -0.0027 0.0004 0.0722 -0.0226
10 O :s 0.0055 0.0016 0.8114 -0.4715 -0.0941 -0.1546 -0.0145
11 O :s -0.0027 -0.0053 -0.1695 -0.1431 0.0307 -1.9918 0.2579
12 O :pz -0.0028 -0.0014 -0.2647 -0.7655 0.3160 0.0432 0.1833
13 O :pz 0.0019 0.0027 0.1049 0.0895 -0.0292 0.4993 -0.2398
14 O :dxx -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058
15 O :dyy -0.0008 -0.0000 -0.0037 -0.0051 0.0037 0.0307 -0.0058
16 O :dzz -0.0003 0.0004 0.0180 0.0177 -0.0107 -0.0014 -0.0033
Orbital 8 9 10 11 12 13 14
1 C :s 0.5303 0.2363 0.0000 -0.2717 0.0290 -0.0269 0.0000
2 C :s 2.0068 1.2157 0.0000 -1.1198 -1.0341 1.5851 0.0000
3 C :s -0.8364 -1.3806 -0.0000 -1.5866 0.1542 0.0626 -0.0000
4 C :pz 0.7996 1.0874 0.0000 -0.7278 -0.6151 -1.1521 -0.0000
5 C :pz -0.2379 -1.1345 -0.0000 -1.0993 0.2578 0.1190 0.0000
6 C :dxx -0.0047 0.2150 0.4888 0.1629 0.6017 -0.5574 0.1371
7 C :dyy -0.0047 0.2150 -0.4888 0.1629 0.6017 -0.5574 -0.1371
8 C :dzz 0.1824 -0.3280 -0.0000 -0.2088 -0.2994 -1.2242 -0.0000
9 O :s -0.0344 -0.0065 -0.0000 -0.7401 0.5448 0.2657 0.0000
10 O :s -0.3530 -0.3188 -0.0000 -2.8444 2.1533 0.9718 0.0000
11 O :s -0.6839 0.6166 0.0000 6.2695 -2.1204 0.4313 -0.0000
12 O :pz -0.6849 0.6977 -0.0000 -0.4721 -1.1707 -0.7874 -0.0000
13 O :pz 2.0431 -0.2449 0.0000 -0.7753 1.2588 -0.1518 0.0000
14 O :dxx -0.0333 -0.0319 0.0505 -0.1004 0.0990 0.0241 -0.5051
15 O :dyy -0.0333 -0.0319 -0.0505 -0.1004 0.0990 0.0241 0.5051
16 O :dzz -0.0066 0.0794 -0.0000 -0.2308 0.0344 0.0571 0.0000
Orbital 15
1 C :s 0.7445
2 C :s 2.9820
3 C :s -0.7777
4 C :pz 1.8350
5 C :pz -0.4185
6 C :dxx -0.1432
7 C :dyy -0.1432
8 C :dzz 0.1860
9 O :s 0.2151
10 O :s 0.6959
11 O :s -2.8157
12 O :pz 0.5724
13 O :pz 0.9714
14 O :dxx 0.3764
15 O :dyy 0.3764
16 O :dzz -0.7149
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936
2 C :px 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469
3 C :dxz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236
4 O :px -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037
5 O :px 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861
6 O :dxz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4628 -0.6206 1.5525 0.1395 -0.0429 0.5936
2 C :py 0.0969 -0.5456 -1.7022 -0.7342 0.2536 -0.0469
3 C :dyz -0.0658 0.0072 0.0241 -0.3600 1.0611 0.7236
4 O :py -0.7985 0.5105 -0.0187 -1.2625 -0.7040 -0.1037
5 O :py 0.0312 0.3105 -0.0393 2.0229 0.1131 -0.4861
6 O :dyz 0.0333 0.0079 -0.0586 0.0200 -0.0883 1.1675
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9776 -0.2742
2 O :dxy -0.1009 1.0103
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:57 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -113.0277476024910470
Iter. 1: Coupled cluster CC2 energy : -113.0274060020025217
Iter. 2: Coupled cluster CC2 energy : -113.0317490886321536
Iter. 3: Coupled cluster CC2 energy : -113.0328767577862976
Iter. 4: Coupled cluster CC2 energy : -113.0328108169607049
Iter. 5: Coupled cluster CC2 energy : -113.0328048132021621
Iter. 6: Coupled cluster CC2 energy : -113.0328064315194609
Iter. 7: Coupled cluster CC2 energy : -113.0328062219502101
Iter. 8: Coupled cluster CC2 energy : -113.0328061441449847
Iter. 9: Coupled cluster CC2 energy : -113.0328061531730839
CC2 energy converged to within 0.10D-07 is -113.032806153173
Final 2-norm of the CC vector function: 4.51293240D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total MP2 energy: -113.0277476025
Total CC2 energy: -113.0328061532
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4554130134 12.3924184829
2 0.5755848899 15.6624615856
3 0.6279801397 17.0882088576
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.577393139733658
@@ 1 2 -112.457221263231702
@@ 1 3 -112.404826013471990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4164 %
Double Excitation Contribution : 2.5836 %
||T1||/||T2|| : 6.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.687635 |
| 3 3 | 1 1 | 61 | | -0.687635 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.060482 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.060482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.032147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2214 %
Double Excitation Contribution : 3.7786 %
||T1||/||T2|| : 5.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.756753 |
| 2 2 | 1 1 | 56 | | 0.430292 |
| 3 3 | 1 1 | 61 | | 0.430292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.068081 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.055638 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.055638 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.044803 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.073195 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.044803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0790 %
Double Excitation Contribution : 3.9210 %
||T1||/||T2|| : 4.9501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.615855 |
| 2 2 | 1 1 | 56 | | -0.513224 |
| 3 3 | 1 1 | 61 | | -0.513224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.059329 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.055689 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.090941 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039603
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3765797312 10.2472557508
2 0.4121713220 11.2157522042
3 0.5573951372 15.1674932358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.656226421992656
@@ 1 2 -112.620634831137792
@@ 1 3 -112.475411015948495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3039 %
Double Excitation Contribution (+/-): 0.3407 % / 0.3554 %
||T1||/||T2|| : 11.9440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.686677 |
| 3 3 | 1 1 | 61 | | 0.686677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.039726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2094 %
Double Excitation Contribution (+/-): 0.1740 % / 0.6166 %
||T1||/||T2|| : 11.2022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.689978 |
| 3 3 | 1 1 | 61 | | 0.689978 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.046936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.2663 % / 0.6821 %
||T1||/||T2|| : 10.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.987434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.030995 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027330 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022529 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027330 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019477
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3574155604 9.7257721367
2 0.5592501887 15.2179717540
3 0.7271973484 19.7880464427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.675390592770540
@@ 2 2 -112.473555964481804
@@ 2 3 -112.305608804813431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6541 %
Double Excitation Contribution : 3.3459 %
||T1||/||T2|| : 5.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062422 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.050419 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045906 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.062225 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.047568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9888 %
Double Excitation Contribution : 6.0112 %
||T1||/||T2|| : 3.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.937776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.110413 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.093700 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.084101 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.064886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5442 %
Double Excitation Contribution : 3.4558 %
||T1||/||T2|| : 5.2855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.974949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.089616 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.049910 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.072795 |
| 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | 0.042050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037180
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634858224 7.1698139470
2 0.4984313097 13.5630058704
3 0.6995115923 19.0346786962
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.769320330778825
@@ 2 2 -112.534374843477607
@@ 2 3 -112.333294560915363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3843 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4530 %
||T1||/||T2|| : 12.7055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.976465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.016434 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018573 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.015899 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.025050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.4785 % / 1.1391 %
||T1||/||T2|| : 7.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.971881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.043497 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040904 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.2754 % / 0.7292 %
||T1||/||T2|| : 9.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.979878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.039366 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | -0.021911 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.030037 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.035364 |
| 2 1 1 1 | 1 1 4 5 | 16 45 | (-) 1688 | -0.020637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020046
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3574155604 9.7257721367
2 0.5592501887 15.2179717540
3 0.7271973484 19.7880464427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.675390592770540
@@ 3 2 -112.473555964481804
@@ 3 3 -112.305608804813431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6541 %
Double Excitation Contribution : 3.3459 %
||T1||/||T2|| : 5.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.050419 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062422 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045906 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.047568 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.062225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9888 %
Double Excitation Contribution : 6.0112 %
||T1||/||T2|| : 3.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.937776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.093700 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.110413 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.064886 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.084101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5442 %
Double Excitation Contribution : 3.4558 %
||T1||/||T2|| : 5.2855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.974949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.072795 |
| 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | 0.042050 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.089616 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.049910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037180
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634858224 7.1698139470
2 0.4984313097 13.5630058704
3 0.6995115923 19.0346786962
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.769320330778811
@@ 3 2 -112.534374843477607
@@ 3 3 -112.333294560915363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3843 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4530 %
||T1||/||T2|| : 12.7055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.976465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.016434 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018573 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.025050 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.015899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution (+/-): 0.4785 % / 1.1391 %
||T1||/||T2|| : 7.7986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.971881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049405 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.043497 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.2754 % / 0.7292 %
||T1||/||T2|| : 9.9269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.979878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.035364 |
| 4 1 2 1 | 2 4 1 5 | 27 48 | (-) 1813 | -0.020637 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.039366 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | -0.021911 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.030037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020046
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4435126291 12.0685925527
2 0.4554120410 12.3923920221
3 0.9247787396 25.1645095917
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.589293524062555
@@ 4 2 -112.577394112149221
@@ 4 3 -112.108027413601761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1041 %
Double Excitation Contribution : 2.8959 %
||T1||/||T2|| : 5.7906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.685140 |
| 3 2 | 1 1 | 11 | | 0.685143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.053780 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.053781 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.053779 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.053780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4985 %
Double Excitation Contribution : 3.5015 %
||T1||/||T2|| : 5.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.684400 |
| 3 2 | 1 1 | 11 | | 0.684378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.063005 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.057385 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.057387 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196467
Printed all double excitations greater than 0.037424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5466 %
Double Excitation Contribution : 5.4534 %
||T1||/||T2|| : 4.1638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.678693 |
| 3 2 | 2 1 | 12 | | 0.678722 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.082085 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.080981 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.080978 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.082081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046705
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4121695564 11.2157041584
2 0.4408308578 11.9956178423
3 0.9175299112 24.9672589383
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.620636596789268
@@ 4 2 -112.591975295405277
@@ 4 3 -112.115276241955414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2094 %
Double Excitation Contribution (+/-): 0.1740 % / 0.6166 %
||T1||/||T2|| : 11.2020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.689973 |
| 3 2 | 1 1 | 11 | | 0.689983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.024866 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.022067 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.022067 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9964 %
Double Excitation Contribution (+/-): 0.2001 % / 0.8036 %
||T1||/||T2|| : 9.9316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.691731 |
| 3 2 | 1 1 | 11 | | 0.691735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029909 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024240 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.024241 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.029910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4593 %
Double Excitation Contribution (+/-): 0.3394 % / 1.2012 %
||T1||/||T2|| : 7.9942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.690660 |
| 3 2 | 2 1 | 12 | | 0.690619 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.024833 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.038782 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.038192 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.024835 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.038195 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.038785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024825
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0328061531730839
Iter. 1: Coupled cluster CCSD energy : -113.0289480848577455
Iter. 2: Coupled cluster CCSD energy : -113.0356958920394561
Iter. 3: Coupled cluster CCSD energy : -113.0366649466603519
Iter. 4: Coupled cluster CCSD energy : -113.0367143892532340
Iter. 5: Coupled cluster CCSD energy : -113.0367431658638253
Iter. 6: Coupled cluster CCSD energy : -113.0367388404327187
Iter. 7: Coupled cluster CCSD energy : -113.0367384466304799
Iter. 8: Coupled cluster CCSD energy : -113.0367383681553548
Iter. 9: Coupled cluster CCSD energy : -113.0367382795705566
Iter. 10: Coupled cluster CCSD energy : -113.0367382647196308
Iter. 11: Coupled cluster CCSD energy : -113.0367382532398040
Iter. 12: Coupled cluster CCSD energy : -113.0367382548824935
CCSD energy converged to within 0.10D-07 is -113.036738254882
Final 2-norm of the CC vector function: 3.46258961D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0328061532
Total CCSD energy: -113.0367382549
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4399481830 11.9715990407
2 0.5767997199 15.6955187905
3 0.6313376257 17.1795707002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.596790071860354
@@ 1 2 -112.459938534978491
@@ 1 3 -112.405400629144694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2211 %
Double Excitation Contribution : 4.7789 %
||T1||/||T2|| : 4.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.678544 |
| 3 3 | 1 1 | 61 | | -0.678544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.084697 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084697 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.053933 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.053933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4331 %
Double Excitation Contribution : 5.5669 %
||T1||/||T2|| : 4.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.796674 |
| 2 2 | 1 1 | 56 | | 0.382899 |
| 3 3 | 1 1 | 61 | | 0.382899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.092249 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.072428 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050369 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.072428 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050369 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.047204 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.053117 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.047204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7576 %
Double Excitation Contribution : 6.2424 %
||T1||/||T2|| : 3.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.526295 |
| 2 2 | 1 1 | 56 | | -0.546536 |
| 3 3 | 1 1 | 61 | | -0.546536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.068040 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.072961 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.080106 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072961 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.060588 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049970
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3659968891 9.9592819703
2 0.4033166892 10.9748053877
3 0.5553872397 15.1128555651
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.670741365733733
@@ 1 2 -112.633421565697617
@@ 1 3 -112.481351015172237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.3747 % / 0.4677 %
||T1||/||T2|| : 10.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685649 |
| 3 3 | 1 1 | 61 | | 0.685649 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.042971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9744 %
Double Excitation Contribution (+/-): 0.1398 % / 0.8857 %
||T1||/||T2|| : 9.8238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.688411 |
| 3 3 | 1 1 | 61 | | 0.688411 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.057740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4863 %
Double Excitation Contribution (+/-): 0.2086 % / 1.3051 %
||T1||/||T2|| : 8.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.985260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.040019 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.039079 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.031065 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.039079 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.031065 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.030954 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.030954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3543393517 9.6420642403
2 0.5551781047 15.1071647120
3 0.7197823668 19.5862745315
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.682398903163659
@@ 2 2 -112.481560150182332
@@ 2 3 -112.316955888047275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6158 %
Double Excitation Contribution : 5.3842 %
||T1||/||T2|| : 4.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.945250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.071676 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.047683 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058736 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.103859 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.061612 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.049439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4067 %
Double Excitation Contribution : 10.5933 %
||T1||/||T2|| : 2.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.920512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.113195 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.082208 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.183259 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096206 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.090913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3670 %
Double Excitation Contribution : 5.6330 %
||T1||/||T2|| : 4.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.962875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070259 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.103491 |
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | 0.055183 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.067507 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.075313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629209797 7.1544437963
2 0.4991638186 13.5829384504
3 0.6903017466 18.7840660470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.773817275153831
@@ 2 2 -112.537574436327191
@@ 2 3 -112.346436508303256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0867 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7650 %
||T1||/||T2|| : 10.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025264 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.037663 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.028538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1950 %
Double Excitation Contribution (+/-): 0.3351 % / 1.4699 %
||T1||/||T2|| : 7.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.969339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044238 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.032675 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049025 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042034 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1350 %
Double Excitation Contribution (+/-): 0.3997 % / 2.4653 %
||T1||/||T2|| : 5.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.970243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036905 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.048987 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.034846 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.083822 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.042139 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.069374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3543393517 9.6420642403
2 0.5551781047 15.1071647120
3 0.7197823668 19.5862745315
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.682398903163659
@@ 3 2 -112.481560150182332
@@ 3 3 -112.316955888047275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6158 %
Double Excitation Contribution : 5.3842 %
||T1||/||T2|| : 4.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.945250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.047683 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.071676 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.058736 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.061612 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.103859 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.049439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194541
Printed all double excitations greater than 0.046408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4067 %
Double Excitation Contribution : 10.5933 %
||T1||/||T2|| : 2.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.920512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.082208 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.113195 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096206 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.183259 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.090913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3670 %
Double Excitation Contribution : 5.6330 %
||T1||/||T2|| : 4.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.962875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.070259 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.067507 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.103491 |
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | 0.055183 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.075313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629209797 7.1544437963
2 0.4991638186 13.5829384504
3 0.6903017466 18.7840660470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.773817275153831
@@ 3 2 -112.537574436327205
@@ 3 3 -112.346436508303256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0867 %
Double Excitation Contribution (+/-): 0.1482 % / 0.7650 %
||T1||/||T2|| : 10.4161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025264 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.037663 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.028538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1950 %
Double Excitation Contribution (+/-): 0.3351 % / 1.4699 %
||T1||/||T2|| : 7.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.969339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049025 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044238 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042034 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.027836 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.032675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1350 %
Double Excitation Contribution (+/-): 0.3997 % / 2.4653 %
||T1||/||T2|| : 5.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.970243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.036905 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.034846 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.083822 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.048987 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.042139 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.069374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4350116233 11.8372684184
2 0.4399482049 11.9715996361
3 0.7926180033 21.5682330184
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.601726631547820
@@ 4 2 -112.596790049978921
@@ 4 3 -112.244120251625318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6738 %
Double Excitation Contribution : 4.3262 %
||T1||/||T2|| : 4.7026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.679122 |
| 3 2 | 1 1 | 11 | | 0.679122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.070988 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.070988 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.070988 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.070988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1850 %
Double Excitation Contribution : 6.8150 %
||T1||/||T2|| : 3.6978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.671251 |
| 3 2 | 1 1 | 11 | | 0.671251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106700 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.088613 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.078970 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.078970 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.088613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193065
Printed all double excitations greater than 0.052211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8231 %
Double Excitation Contribution : 98.1769 %
||T1||/||T2|| : 0.1363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.054010 |
| 3 2 | 1 1 | 11 | | 0.054010 |
| 4 1 | 1 4 | 7 | | 0.037092 |
| 4 1 | 1 5 | 9 | | -0.103619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.287520 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.287520 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.843318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.027004
Printed all double excitations greater than 0.198169
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033132104 10.9747107251
2 0.4261395841 11.5958479497
3 0.7500336729 20.4094544446
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.633425044485051
@@ 4 2 -112.610598670792797
@@ 4 3 -112.286704581949238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9743 %
Double Excitation Contribution (+/-): 0.1399 % / 0.8858 %
||T1||/||T2|| : 9.8233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688410 |
| 3 2 | 1 1 | 11 | | 0.688410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.032828 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.024921 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.024921 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.032828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2656 %
Double Excitation Contribution (+/-): 0.1601 % / 1.5743 %
||T1||/||T2|| : 7.5271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.688200 |
| 3 2 | 1 1 | 11 | | 0.688200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.055555 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041730 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028520 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.028520 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.041730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4177 %
Double Excitation Contribution (+/-): 6.8623 % / 90.7199 %
||T1||/||T2|| : 0.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.106898 |
| 3 2 | 1 1 | 11 | | 0.106898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.290459 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.240816 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.290459 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.794731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.031098
Printed all double excitations greater than 0.197567
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -113.0367382548824935
Iter. 1: Coupled cluster CC3 energy : -113.0470946716786500
Iter. 2: Coupled cluster CC3 energy : -113.0464817447202392
Iter. 3: Coupled cluster CC3 energy : -113.0468414219921982
Iter. 4: Coupled cluster CC3 energy : -113.0469150440557371
Iter. 5: Coupled cluster CC3 energy : -113.0469114840985725
Iter. 6: Coupled cluster CC3 energy : -113.0469134186157447
Iter. 7: Coupled cluster CC3 energy : -113.0469136303430844
Iter. 8: Coupled cluster CC3 energy : -113.0469136612296666
Iter. 9: Coupled cluster CC3 energy : -113.0469136677683935
CC3 energy converged to within 0.10D-07 is -113.046913667768
Final 2-norm of the CC vector function: 2.86152879D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0367382549
Total CC3 energy: -113.0469136678
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.631338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387331900 11.9385373988
2 0.5712043264 15.5432603875
3 0.6247360798 16.9999334978
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.608180477767959
@@ 1 2 -112.475709341388324
@@ 1 3 -112.422177587949193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3418 %
Double Excitation Contribution : 5.6582 %
||T1||/||T2|| : 4.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.675669 |
| 3 3 | 1 1 | 61 | | -0.675669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.093023 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.093023 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065619 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2961 %
Double Excitation Contribution : 6.7039 %
||T1||/||T2|| : 3.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.806869 |
| 2 2 | 1 1 | 56 | | 0.365405 |
| 3 3 | 1 1 | 61 | | 0.365405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098630 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.082003 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055998 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.082003 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055998 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052806 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062065 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7921 %
Double Excitation Contribution : 8.2079 %
||T1||/||T2|| : 3.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.530081 |
| 2 2 | 1 1 | 56 | | -0.537593 |
| 3 3 | 1 1 | 61 | | -0.537593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.072490 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.085356 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.096034 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.085356 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080435 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191616
Printed all double excitations greater than 0.057299
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= 0.624736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438742 11.938766
2 0.571220 15.543682
3 0.624739 17.000003
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.422175029290230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3418 %
Double Excitation Contribution : 5.6582 %
||T1||/||T2|| : 4.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.675669 |
| 3 3 | 1 1 | 61 | | -0.675669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.093023 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.093023 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065619 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2965 %
Double Excitation Contribution : 6.7035 %
||T1||/||T2|| : 3.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.806727 |
| 2 2 | 1 1 | 56 | | 0.365555 |
| 3 3 | 1 1 | 61 | | 0.365555 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098614 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.081996 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055990 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.081996 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055990 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052816 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.062067 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7960 %
Double Excitation Contribution : 8.2040 %
||T1||/||T2|| : 3.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.530246 |
| 2 2 | 1 1 | 56 | | -0.537535 |
| 3 3 | 1 1 | 61 | | -0.537535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.072502 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.085315 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.095964 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.085315 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080419 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057285
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= 0.571220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438867 11.942173
2 0.571371 15.547784
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= 0.571371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438867 11.942168
2 0.571370 15.547775
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.475543414180621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3681 %
Double Excitation Contribution : 5.6319 %
||T1||/||T2|| : 4.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.675761 |
| 3 3 | 1 1 | 61 | | -0.675761 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092757 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092757 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.065295 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.065295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194287
Printed all double excitations greater than 0.047463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3239 %
Double Excitation Contribution : 6.6761 %
||T1||/||T2|| : 3.7388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.805634 |
| 2 2 | 1 1 | 56 | | 0.366884 |
| 3 3 | 1 1 | 61 | | 0.366884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.098360 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.081749 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055805 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.081749 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055805 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.052779 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.061882 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193209
Printed all double excitations greater than 0.051676
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439143 11.949699
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439143 11.949690
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 -112.607770616772484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4224 %
Double Excitation Contribution : 5.5776 %
||T1||/||T2|| : 4.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.675952 |
| 3 3 | 1 1 | 61 | | -0.675952 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.092235 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.092235 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.064567 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.555387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688204137 10.0361139804
2 0.4048589134 11.0167714422
3 0.5489644405 14.9380823093
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.678093254115367
@@ 1 2 -112.642054754410651
@@ 1 3 -112.497949227224154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.4704 % / 0.5097 %
||T1||/||T2|| : 10.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685599 |
| 3 3 | 1 1 | 61 | | 0.685599 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.1505 % / 1.0553 %
||T1||/||T2|| : 9.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.688054 |
| 3 3 | 1 1 | 61 | | 0.688054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2046 %
Double Excitation Contribution (+/-): 0.2348 % / 1.5605 %
||T1||/||T2|| : 7.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.984060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041704 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043362 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.033734 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043362 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.033734 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.035879 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.035879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026798
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= 0.548964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368814 10.035936
2 0.404856 11.016680
3 0.548982 14.938551
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.497932008901770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0199 %
Double Excitation Contribution (+/-): 0.4704 % / 0.5097 %
||T1||/||T2|| : 10.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685599 |
| 3 3 | 1 1 | 61 | | 0.685599 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7942 %
Double Excitation Contribution (+/-): 0.1505 % / 1.0553 %
||T1||/||T2|| : 9.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.688054 |
| 3 3 | 1 1 | 61 | | 0.688054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2046 %
Double Excitation Contribution (+/-): 0.2348 % / 1.5605 %
||T1||/||T2|| : 7.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.984060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041704 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.043362 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.033734 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.043362 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.033734 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.035879 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.035879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026798
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= 0.404856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368811 10.035865
2 0.404948 11.019198
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.641965563920976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0295 %
Double Excitation Contribution (+/-): 0.4624 % / 0.5081 %
||T1||/||T2|| : 10.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685619 |
| 3 3 | 1 1 | 61 | | 0.685619 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8064 %
Double Excitation Contribution (+/-): 0.1500 % / 1.0437 %
||T1||/||T2|| : 9.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.688088 |
| 3 3 | 1 1 | 61 | | 0.688088 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.065780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021851
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368817 10.036020
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.678096689910433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0314 %
Double Excitation Contribution (+/-): 0.4610 % / 0.5077 %
||T1||/||T2|| : 10.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.685622 |
| 3 3 | 1 1 | 61 | | 0.685622 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.049699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3500322293 9.5248614770
2 0.5490736522 14.9410541100
3 0.7177294633 19.5304121835
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.696881438482308
@@ 2 2 -112.497840015552967
@@ 2 3 -112.329184204512686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4616 %
Double Excitation Contribution : 6.5384 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081265 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055862 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.119662 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071951 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.059048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6758 %
Double Excitation Contribution : 16.3242 %
||T1||/||T2|| : 2.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.892644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.150768 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114320 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232791 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124539 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.121333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182949
Printed all double excitations greater than 0.080806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3021 %
Double Excitation Contribution : 10.6979 %
||T1||/||T2|| : 2.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.937600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089050 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115024 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.076675 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070129 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.171932 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.106454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189000
Printed all double excitations greater than 0.065415
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= 0.717729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350039 9.525052
2 0.549078 14.941175
3 0.717733 19.530499
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.329181007521413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4617 %
Double Excitation Contribution : 6.5383 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.081267 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055864 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.119657 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071949 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.059046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6757 %
Double Excitation Contribution : 16.3243 %
||T1||/||T2|| : 2.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.892639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.150766 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.114319 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.232795 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.124541 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.121334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182949
Printed all double excitations greater than 0.080807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3020 %
Double Excitation Contribution : 10.6980 %
||T1||/||T2|| : 2.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | 0.937599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089049 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.115023 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.076675 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.070131 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.171932 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.106455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189000
Printed all double excitations greater than 0.065416
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= 0.549078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350619 9.540839
2 0.549547 14.953939
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= 0.549547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350618 9.540801
2 0.549546 14.953916
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.497367345209398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5266 %
Double Excitation Contribution : 6.4734 %
||T1||/||T2|| : 3.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080644 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055245 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061483 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.118948 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071538 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.058521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1170 %
Double Excitation Contribution : 15.8830 %
||T1||/||T2|| : 2.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.894793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.147363 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.111184 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.229899 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.122544 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.119803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.183431
Printed all double excitations greater than 0.079707
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351211 9.556950
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351210 9.556909
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.695703697909366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5943 %
Double Excitation Contribution : 6.4057 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.942289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080001 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.054646 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061356 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.118200 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.071114 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.057935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050619
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591940885 7.0530299268
2 0.4991600861 13.5828368841
3 0.6497736414 17.6812402055
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.787719579280107
@@ 2 2 -112.547753581707994
@@ 2 3 -112.397140026374529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9239 %
||T1||/||T2|| : 9.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021630 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026640 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022788 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044882 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2564 %
Double Excitation Contribution (+/-): 0.5147 % / 2.2289 %
||T1||/||T2|| : 5.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.057825 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.045184 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.066076 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.057690 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.040051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8681 %
Double Excitation Contribution (+/-): 14.6841 % / 75.4478 %
||T1||/||T2|| : 0.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.203862 |
| 1 2 | 5 1 | 30 | | -0.065425 |
| 2 1 | 1 3 | 11 | | 0.062989 |
| 2 1 | 1 4 | 16 | | -0.117729 |
| 2 1 | 1 5 | 21 | | -0.135643 |
| 2 1 | 2 5 | 22 | | -0.088565 |
| 4 3 | 1 1 | 37 | | 0.065425 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.481215 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.364142 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.657310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.062827
Printed all double excitations greater than 0.189876
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= 0.649774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259340 7.057002
2 0.499164 13.582955
3 0.650510 17.701280
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= 0.650510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259338 7.056944
2 0.499168 13.583056
3 0.650498 17.700945
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.396415882984016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.1773 % / 0.9223 %
||T1||/||T2|| : 9.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021595 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026627 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022746 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044826 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2779 %
Double Excitation Contribution (+/-): 0.5099 % / 2.2122 %
||T1||/||T2|| : 5.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.057499 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.044850 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.065681 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.057428 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0007 %
Double Excitation Contribution (+/-): 14.6555 % / 75.3438 %
||T1||/||T2|| : 0.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 26 | | -0.207374 |
| 1 2 | 5 1 | 30 | | -0.065465 |
| 2 1 | 1 4 | 16 | | -0.116865 |
| 2 1 | 1 5 | 21 | | -0.135193 |
| 2 1 | 2 5 | 22 | | -0.089602 |
| 4 3 | 1 1 | 37 | | 0.065465 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.480936 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.363763 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.656748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.063248
Printed all double excitations greater than 0.189736
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= 0.499168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259841 7.070626
2 0.499200 13.583919
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.547713804821086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.1762 % / 0.9151 %
||T1||/||T2|| : 9.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021459 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026577 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022630 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044537 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.034216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3507 %
Double Excitation Contribution (+/-): 0.4943 % / 2.1549 %
||T1||/||T2|| : 6.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.056401 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.043756 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.064370 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.056431 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.039271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032553
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260524 7.089231
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260523 7.089193
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.786390600272057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9205 %
Double Excitation Contribution (+/-): 0.1745 % / 0.9050 %
||T1||/||T2|| : 9.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021253 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026517 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.022459 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.044152 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.033820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020780
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3500322293 9.5248614770
2 0.5490736522 14.9410541100
3 0.7177294633 19.5304121835
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.696881438482293
@@ 3 2 -112.497840015552967
@@ 3 3 -112.329184204512686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4616 %
Double Excitation Contribution : 6.5384 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055862 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081265 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071951 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.119662 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.059048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6758 %
Double Excitation Contribution : 16.3242 %
||T1||/||T2|| : 2.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.892644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114320 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.150768 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124539 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232791 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.121333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182949
Printed all double excitations greater than 0.080806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3021 %
Double Excitation Contribution : 10.6979 %
||T1||/||T2|| : 2.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.937600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089050 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.076675 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070129 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115024 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.106454 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.171932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189000
Printed all double excitations greater than 0.065415
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= 0.717729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350039 9.525052
2 0.549078 14.941175
3 0.717733 19.530499
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.329181007521413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4617 %
Double Excitation Contribution : 6.5383 %
||T1||/||T2|| : 3.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055864 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.081267 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051170 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061604 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071949 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.119657 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.059046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193351
Printed all double excitations greater than 0.051140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6757 %
Double Excitation Contribution : 16.3243 %
||T1||/||T2|| : 2.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.892639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.114319 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.150766 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.124541 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.232795 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.121334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182949
Printed all double excitations greater than 0.080807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3020 %
Double Excitation Contribution : 10.6980 %
||T1||/||T2|| : 2.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | 0.937599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.089049 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.076675 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.070131 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.115023 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.106455 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.171932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.189000
Printed all double excitations greater than 0.065416
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= 0.549078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350619 9.540839
2 0.549547 14.953939
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= 0.549547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350618 9.540801
2 0.549546 14.953916
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.497367345209398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5266 %
Double Excitation Contribution : 6.4734 %
||T1||/||T2|| : 3.8010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055245 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080644 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061483 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071538 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.118948 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.058521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1170 %
Double Excitation Contribution : 15.8830 %
||T1||/||T2|| : 2.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.894793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.111184 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.147363 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.122544 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.229899 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.119803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.183431
Printed all double excitations greater than 0.079707
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351211 9.556950
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351210 9.556909
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.695703697909366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5943 %
Double Excitation Contribution : 6.4057 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.942289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.054646 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080001 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.061356 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.071114 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.118200 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.057935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050619
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591940885 7.0530299268
2 0.4991600861 13.5828368841
3 0.6497736414 17.6812402055
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.787719579280107
@@ 3 2 -112.547753581707980
@@ 3 3 -112.397140026374529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1777 % / 0.9239 %
||T1||/||T2|| : 9.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021630 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026640 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044882 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022788 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2564 %
Double Excitation Contribution (+/-): 0.5147 % / 2.2289 %
||T1||/||T2|| : 5.9538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.066076 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.057825 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.057690 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.040051 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.045184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.033128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8681 %
Double Excitation Contribution (+/-): 14.6841 % / 75.4478 %
||T1||/||T2|| : 0.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.203862 |
| 1 3 | 5 1 | 32 | | 0.065425 |
| 3 1 | 1 3 | 11 | | 0.062989 |
| 3 1 | 1 4 | 16 | | -0.117729 |
| 3 1 | 1 5 | 21 | | -0.135643 |
| 3 1 | 2 5 | 22 | | -0.088565 |
| 4 2 | 1 1 | 26 | | 0.065425 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.481215 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.364142 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.657310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.062827
Printed all double excitations greater than 0.189876
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= 0.649774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259340 7.057002
2 0.499164 13.582955
3 0.650510 17.701280
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= 0.650510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259338 7.056944
2 0.499168 13.583056
3 0.650498 17.700945
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.396415882984016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9004 %
Double Excitation Contribution (+/-): 0.1773 % / 0.9223 %
||T1||/||T2|| : 9.4840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021595 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026627 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044826 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022746 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2779 %
Double Excitation Contribution (+/-): 0.5099 % / 2.2122 %
||T1||/||T2|| : 5.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.065681 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.057499 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.057428 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039870 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197259
Printed all double excitations greater than 0.032997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0007 %
Double Excitation Contribution (+/-): 14.6555 % / 75.3438 %
||T1||/||T2|| : 0.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 28 | | -0.207374 |
| 1 3 | 5 1 | 32 | | 0.065465 |
| 3 1 | 1 4 | 16 | | -0.116865 |
| 3 1 | 1 5 | 21 | | -0.135193 |
| 3 1 | 2 5 | 22 | | -0.089602 |
| 4 2 | 1 1 | 26 | | 0.065465 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.480936 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.363763 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.656748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.063248
Printed all double excitations greater than 0.189736
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= 0.499168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259841 7.070626
2 0.499200 13.583919
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.547713804821086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.1762 % / 0.9151 %
||T1||/||T2|| : 9.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021459 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026577 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044537 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022630 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.034216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3507 %
Double Excitation Contribution (+/-): 0.4943 % / 2.1549 %
||T1||/||T2|| : 6.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.064370 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.056401 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.056431 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.039271 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.043756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032553
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260524 7.089231
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.260524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260523 7.089193
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.786390600272043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9205 %
Double Excitation Contribution (+/-): 0.1745 % / 0.9050 %
||T1||/||T2|| : 9.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021253 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026517 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.044152 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.022459 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.033820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020780
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.792618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345889489 11.8257668628
2 0.4383400233 11.9278387891
3 0.7101848524 19.3251128789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.612324718836277
@@ 4 2 -112.608573644449976
@@ 4 3 -112.336728815363188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7510 %
Double Excitation Contribution : 5.2490 %
||T1||/||T2|| : 4.2487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676052 |
| 3 2 | 1 1 | 11 | | 0.676052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.082037 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.082037 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.082037 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.082037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6605 %
Double Excitation Contribution : 8.3395 %
||T1||/||T2|| : 3.3153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666005 |
| 3 2 | 1 1 | 11 | | 0.666005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.131527 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.098266 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086704 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086704 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.098266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191479
Printed all double excitations greater than 0.057756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9292 %
Double Excitation Contribution : 98.0708 %
||T1||/||T2|| : 0.1403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.072631 |
| 3 2 | 1 1 | 11 | | 0.072631 |
| 4 1 | 1 4 | 7 | | 0.034870 |
| 4 1 | 1 5 | 9 | | -0.083978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.313758 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.313758 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.027779
Printed all double excitations greater than 0.198061
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= 0.710185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434708 11.829003
2 0.438547 11.933472
3 0.712541 19.389223
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= 0.712541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434704 11.828911
2 0.438541 11.933318
3 0.712476 19.387449
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.334438014683457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7891 %
Double Excitation Contribution : 5.2109 %
||T1||/||T2|| : 4.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676183 |
| 3 2 | 1 1 | 11 | | 0.676183 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.081578 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.081578 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.081578 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.081578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7287 %
Double Excitation Contribution : 8.2713 %
||T1||/||T2|| : 3.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666249 |
| 3 2 | 1 1 | 11 | | 0.666249 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.130456 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.097819 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086367 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086367 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.097819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9054 %
Double Excitation Contribution : 98.0946 %
||T1||/||T2|| : 0.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.071582 |
| 3 2 | 1 1 | 11 | | 0.071582 |
| 4 1 | 1 4 | 7 | | 0.035005 |
| 4 1 | 1 5 | 9 | | -0.084398 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.313737 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.313737 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.027607
Printed all double excitations greater than 0.198085
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= 0.438541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435068 11.838810
2 0.439143 11.949687
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= 0.439143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435068 11.838790
2 0.439142 11.949655
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.607771903655745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8970 %
Double Excitation Contribution : 5.1030 %
||T1||/||T2|| : 4.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676562 |
| 3 2 | 1 1 | 11 | | 0.676562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.080277 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080277 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.080277 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.080277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9205 %
Double Excitation Contribution : 8.0795 %
||T1||/||T2|| : 3.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.666936 |
| 3 2 | 1 1 | 11 | | 0.666936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.127381 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.096584 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.085445 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.085445 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.096584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191750
Printed all double excitations greater than 0.056849
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435073 11.838925
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.611841167524773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8970 %
Double Excitation Contribution : 5.1030 %
||T1||/||T2|| : 4.3123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676562 |
| 3 2 | 1 1 | 11 | | 0.676562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.080277 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080277 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.080277 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.080277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.750034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4047401492 11.0135397057
2 0.4247297510 11.5574844407
3 0.6647392295 18.0884745743
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.642173518547381
@@ 4 2 -112.622183916739019
@@ 4 3 -112.382174438233832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.1513 % / 1.0734 %
||T1||/||T2|| : 8.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.687998 |
| 3 2 | 1 1 | 11 | | 0.687998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038335 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029067 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.029067 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8180 %
Double Excitation Contribution (+/-): 0.1797 % / 2.0023 %
||T1||/||T2|| : 6.6955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.686907 |
| 3 2 | 1 1 | 11 | | 0.686907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.070349 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047237 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031585 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031585 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.047237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2614 %
Double Excitation Contribution (+/-): 7.8733 % / 87.8654 %
||T1||/||T2|| : 0.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.141931 |
| 3 2 | 1 1 | 11 | | 0.141931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.316542 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.260106 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.316542 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.765851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.041286
Printed all double excitations greater than 0.195692
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= 0.664739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404790 11.014900
2 0.424927 11.562845
3 0.667215 18.155857
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= 0.667215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404792 11.014941
2 0.424926 11.562821
3 0.667146 18.153957
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.379767985796065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.1509 % / 1.0653 %
||T1||/||T2|| : 9.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688021 |
| 3 2 | 1 1 | 11 | | 0.688021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.038105 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028855 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028855 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8389 %
Double Excitation Contribution (+/-): 0.1791 % / 1.9820 %
||T1||/||T2|| : 6.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.686976 |
| 3 2 | 1 1 | 11 | | 0.686976 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.069689 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046975 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031403 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031403 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1435 %
Double Excitation Contribution (+/-): 7.8597 % / 87.9968 %
||T1||/||T2|| : 0.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.139977 |
| 3 2 | 1 1 | 11 | | 0.139977 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.316292 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.259838 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.316292 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.766516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.040711
Printed all double excitations greater than 0.195813
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= 0.424926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404937 11.018898
2 0.425416 11.576171
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= 0.425416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404937 11.018904
2 0.425416 11.576170
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.621497245914085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8050 %
Double Excitation Contribution (+/-): 0.1501 % / 1.0449 %
||T1||/||T2|| : 9.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688084 |
| 3 2 | 1 1 | 11 | | 0.688084 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037507 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028336 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028336 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8897 %
Double Excitation Contribution (+/-): 0.1775 % / 1.9328 %
||T1||/||T2|| : 6.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.687141 |
| 3 2 | 1 1 | 11 | | 0.687141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.068058 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.046332 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031010 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.031010 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.046332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029054
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404951 11.019277
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.641962687852924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8063 %
Double Excitation Contribution (+/-): 0.1500 % / 1.0437 %
||T1||/||T2|| : 9.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.688089 |
| 3 2 | 1 1 | 11 | | 0.688089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037475 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.028308 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.028308 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021851
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7422687780
Total MP2 energy: -113.0277476025
Total CC2 energy: -113.0328061532
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4554130 | 12.39242 | 99951.602 | 97.42 |
| ^1A1 | 2 | 0.5755849 | 15.66246 | 126326.280 | 96.22 |
| ^1A1 | 3 | 0.6279801 | 17.08821 | 137825.708 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3765797 | 10.24726 | 82649.697 | 99.30 |
| ^3A1 | 2 | 0.4121713 | 11.21575 | 90461.148 | 99.21 |
| ^3A1 | 3 | 0.5573951 | 15.16749 | 122334.091 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3574156 | 9.72577 | 78443.648 | 96.65 |
| ^1B1 | 2 | 0.5592502 | 15.21797 | 122741.228 | 93.99 |
| ^1B1 | 3 | 0.7271973 | 19.78805 | 159601.368 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2634858 | 7.16981 | 57828.453 | 99.38 |
| ^3B1 | 2 | 0.4984313 | 13.56301 | 109393.027 | 98.38 |
| ^3B1 | 3 | 0.6995116 | 19.03468 | 153525.047 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3574156 | 9.72577 | 78443.648 | 96.65 |
| ^1B2 | 2 | 0.5592502 | 15.21797 | 122741.228 | 93.99 |
| ^1B2 | 3 | 0.7271973 | 19.78805 | 159601.368 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2634858 | 7.16981 | 57828.453 | 99.38 |
| ^3B2 | 2 | 0.4984313 | 13.56301 | 109393.027 | 98.38 |
| ^3B2 | 3 | 0.6995116 | 19.03468 | 153525.047 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4435126 | 12.06859 | 97339.770 | 97.10 |
| ^1A2 | 2 | 0.4554120 | 12.39239 | 99951.389 | 96.50 |
| ^1A2 | 3 | 0.9247787 | 25.16451 | 202965.471 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4121696 | 11.21570 | 90460.761 | 99.21 |
| ^3A2 | 2 | 0.4408309 | 11.99562 | 96751.189 | 99.00 |
| ^3A2 | 3 | 0.9175299 | 24.96726 | 201374.537 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5773931397
2 ^1A1 -112.4572212632
3 ^1A1 -112.4048260135
1 ^3A1 -112.6562264220
2 ^3A1 -112.6206348311
3 ^3A1 -112.4754110159
1 ^1B1 -112.6753905928
2 ^1B1 -112.4735559645
3 ^1B1 -112.3056088048
1 ^3B1 -112.7693203308
2 ^3B1 -112.5343748435
3 ^3B1 -112.3332945609
1 ^1B2 -112.6753905928
2 ^1B2 -112.4735559645
3 ^1B2 -112.3056088048
1 ^3B2 -112.7693203308
2 ^3B2 -112.5343748435
3 ^3B2 -112.3332945609
1 ^1A2 -112.5892935241
2 ^1A2 -112.5773941121
3 ^1A2 -112.1080274136
1 ^3A2 -112.6206365968
2 ^3A2 -112.5919752954
3 ^3A2 -112.1152762420
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0328061532
Total CCSD energy: -113.0367382549
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4399482 | 11.97160 | 96557.464 | 95.22 |
| ^1A1 | 2 | 0.5767997 | 15.69552 | 126592.905 | 94.43 |
| ^1A1 | 3 | 0.6313376 | 17.17957 | 138562.591 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3659969 | 9.95928 | 80327.032 | 99.16 |
| ^3A1 | 2 | 0.4033167 | 10.97481 | 88517.781 | 98.97 |
| ^3A1 | 3 | 0.5553872 | 15.11286 | 121893.409 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3543394 | 9.64206 | 77768.498 | 94.62 |
| ^1B1 | 2 | 0.5551781 | 15.10716 | 121847.509 | 89.41 |
| ^1B1 | 3 | 0.7197824 | 19.58627 | 157973.968 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2629210 | 7.15444 | 57704.485 | 99.09 |
| ^3B1 | 2 | 0.4991638 | 13.58294 | 109553.794 | 98.20 |
| ^3B1 | 3 | 0.6903017 | 18.78407 | 151503.720 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3543394 | 9.64206 | 77768.498 | 94.62 |
| ^1B2 | 2 | 0.5551781 | 15.10716 | 121847.509 | 89.41 |
| ^1B2 | 3 | 0.7197824 | 19.58627 | 157973.968 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2629210 | 7.15444 | 57704.485 | 99.09 |
| ^3B2 | 2 | 0.4991638 | 13.58294 | 109553.794 | 98.20 |
| ^3B2 | 3 | 0.6903017 | 18.78407 | 151503.720 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4350116 | 11.83727 | 95474.015 | 95.67 |
| ^1A2 | 2 | 0.4399482 | 11.97160 | 96557.469 | 93.18 |
| ^1A2 | 3 | 0.7926180 | 21.56823 | 173959.542 | 1.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4033132 | 10.97471 | 88517.017 | 98.97 |
| ^3A2 | 2 | 0.4261396 | 11.59585 | 93526.827 | 98.27 |
| ^3A2 | 3 | 0.7500337 | 20.40945 | 164613.362 | 2.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5967900719
2 ^1A1 -112.4599385350
3 ^1A1 -112.4054006291
1 ^3A1 -112.6707413657
2 ^3A1 -112.6334215657
3 ^3A1 -112.4813510152
1 ^1B1 -112.6823989032
2 ^1B1 -112.4815601502
3 ^1B1 -112.3169558880
1 ^3B1 -112.7738172752
2 ^3B1 -112.5375744363
3 ^3B1 -112.3464365083
1 ^1B2 -112.6823989032
2 ^1B2 -112.4815601502
3 ^1B2 -112.3169558880
1 ^3B2 -112.7738172752
2 ^3B2 -112.5375744363
3 ^3B2 -112.3464365083
1 ^1A2 -112.6017266315
2 ^1A2 -112.5967900500
3 ^1A2 -112.2441202516
1 ^3A2 -112.6334250445
2 ^3A2 -112.6105986708
3 ^3A2 -112.2867045819
Total SCF energy: -112.7422687780
Total RSTAR energy: -113.0367382549
Total CC3 energy: -113.0469136678
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4391431 | 11.94969 | 96380.758 | 94.42 |
| ^1A1 | 2 | 0.5713703 | 15.54778 | 125401.275 | 93.32 |
| ^1A1 | 3 | 0.6247386 | 17.00000 | 137114.281 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3688170 | 10.03602 | 80945.970 | 99.03 |
| ^3A1 | 2 | 0.4049481 | 11.01920 | 88875.835 | 98.81 |
| ^3A1 | 3 | 0.5489817 | 14.93855 | 120487.546 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3512100 | 9.55691 | 77081.678 | 93.59 |
| ^1B1 | 2 | 0.5495463 | 14.95392 | 120611.475 | 84.12 |
| ^1B1 | 3 | 0.7177327 | 19.53050 | 157524.110 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2605231 | 7.08919 | 57178.204 | 98.92 |
| ^3B1 | 2 | 0.4991999 | 13.58392 | 109561.705 | 97.35 |
| ^3B1 | 3 | 0.6504978 | 17.70095 | 142767.760 | 10.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3512100 | 9.55691 | 77081.678 | 93.59 |
| ^1B2 | 2 | 0.5495463 | 14.95392 | 120611.475 | 84.12 |
| ^1B2 | 3 | 0.7177327 | 19.53050 | 157524.110 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2605231 | 7.08919 | 57178.204 | 98.92 |
| ^3B2 | 2 | 0.4991999 | 13.58392 | 109561.705 | 97.35 |
| ^3B2 | 3 | 0.6504978 | 17.70095 | 142767.760 | 10.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4350725 | 11.83892 | 95487.376 | 94.90 |
| ^1A2 | 2 | 0.4391418 | 11.94966 | 96380.476 | 91.92 |
| ^1A2 | 3 | 0.7124757 | 19.38745 | 156370.330 | 1.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4049510 | 11.01928 | 88876.466 | 98.81 |
| ^3A2 | 2 | 0.4254164 | 11.57617 | 93368.112 | 97.89 |
| ^3A2 | 3 | 0.6671457 | 18.15396 | 146421.551 | 4.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6077706168
2 ^1A1 -112.4755434142
3 ^1A1 -112.4221750293
1 ^3A1 -112.6780966899
2 ^3A1 -112.6419655639
3 ^3A1 -112.4979320089
1 ^1B1 -112.6957036979
2 ^1B1 -112.4973673452
3 ^1B1 -112.3291810075
1 ^3B1 -112.7863906003
2 ^3B1 -112.5477138048
3 ^3B1 -112.3964158830
1 ^1B2 -112.6957036979
2 ^1B2 -112.4973673452
3 ^1B2 -112.3291810075
1 ^3B2 -112.7863906003
2 ^3B2 -112.5477138048
3 ^3B2 -112.3964158830
1 ^1A2 -112.6118411675
2 ^1A2 -112.6077719037
3 ^1A2 -112.3344380147
1 ^3A2 -112.6419626879
2 ^3A2 -112.6214972459
3 ^3A2 -112.3797679858
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1377.278 181.684
Date and time (Linux) : Wed Oct 9 14:39:59 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 57 seconds
Total wall time used in DALTON: 3 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 14:39:59 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink