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Pierre-Francois Loos 1f055f22a6 data
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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 14:36:59 2019
Host name : nazare072.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 2.500
*******************************************************************
*********** 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 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -112.478260104 1.76D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005827
@ MULPOP C 0.48; O -0.48;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.646238859 6.58D-01 -1.68D-01 5 1 1 0
Virial theorem: -V/T = 2.011749
@ MULPOP C 0.03; O -0.03;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.665654039 3.38D-01 -1.94D-02 5 1 1 0
Virial theorem: -V/T = 2.004619
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.670883812 5.57D-02 -5.23D-03 5 1 1 0
Virial theorem: -V/T = 2.007811
@ MULPOP C 0.28; O -0.28;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.671236487 1.51D-02 -3.53D-04 5 1 1 0
Virial theorem: -V/T = 2.007803
@ MULPOP C 0.27; O -0.27;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.671280693 8.11D-03 -4.42D-05 5 1 1 0
Virial theorem: -V/T = 2.007755
@ MULPOP C 0.28; O -0.28;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.671289047 1.10D-03 -8.35D-06 5 1 1 0
Virial theorem: -V/T = 2.007775
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 8 -112.671289234 9.74D-05 -1.88D-07 5 1 1 0
Virial theorem: -V/T = 2.007778
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 9 -112.671289236 6.78D-06 -1.42D-09 5 1 1 0
Virial theorem: -V/T = 2.007778
@ MULPOP C 0.28; O -0.28;
-----------------------------------------------------------------------------
@ 10 -112.671289236 8.66D-07 -5.91D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.671289235871 8.66D-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 -20.66820185 -11.44179808 -1.39968849 -0.78934042 -0.55934075
0.35277197 0.62281675 0.74358046 1.10127141 1.33539290
1.82009788 1.97653122 2.61323781 2.92980560 3.62349145
5.91015945
2 B1 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129
3.25237391
3 B2 -0.56101390 0.08199351 0.66401756 1.24344438 1.44335129
3.25237391
4 A2 1.33539290 2.92980560
E(LUMO) : 0.08199351 au (symmetry 2)
- E(HOMO) : -0.55934075 au (symmetry 1)
------------------------------------------
gap : 0.64133426 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.034 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.671289235871
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.871289235871
@ Final gradient norm: 0.000000865526
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0000 -0.0058 0.0175 -0.0035 -0.0695 0.5840
2 C :s 0.0004 0.0019 0.3677 0.7970 0.4957 -0.0089 2.4991
3 C :s 0.0010 0.0024 -0.1322 -0.1779 0.2004 1.3156 -3.4540
4 C :pz 0.0002 0.0035 0.2417 0.0909 -0.6928 0.2556 -0.5345
5 C :pz 0.0006 -0.0014 -0.0940 -0.0824 0.1535 1.4355 0.4847
6 C :dxx -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659
7 C :dyy -0.0000 -0.0011 -0.0086 -0.0021 0.0061 -0.0109 0.1659
8 C :dzz -0.0002 -0.0001 0.0244 0.0125 -0.0279 0.0024 0.1838
9 O :s 1.0004 0.0001 -0.0045 -0.0023 -0.0019 0.0597 0.0173
10 O :s 0.0030 0.0010 0.8526 -0.4500 0.0345 -0.2115 0.1301
11 O :s -0.0016 -0.0024 -0.0688 -0.0968 0.0553 -1.4105 0.1088
12 O :pz -0.0019 -0.0004 -0.1576 -0.5677 0.5214 0.2986 0.1099
13 O :pz 0.0018 0.0014 0.0382 0.0426 -0.0058 0.5870 -0.0854
14 O :dxx -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010
15 O :dyy -0.0006 0.0001 -0.0021 -0.0022 0.0018 0.0229 0.0010
16 O :dzz -0.0005 -0.0001 0.0090 0.0138 -0.0098 0.0054 0.0001
Orbital 8 9 10 11 12 13 14
1 C :s -0.2397 -0.1715 0.0000 0.0150 0.0851 -0.1993 0.0000
2 C :s -1.2093 -0.5791 0.0000 0.1422 -0.2145 -2.6380 0.0000
3 C :s 1.3575 -0.1168 -0.0000 -1.9095 -0.7585 0.0636 -0.0000
4 C :pz -1.4651 -0.5018 0.0000 -0.5890 -0.2059 0.3064 0.0000
5 C :pz 1.6056 -0.0348 -0.0000 -1.0433 -0.4328 -0.0121 -0.0000
6 C :dxx -0.0874 0.0819 -0.4964 0.0856 0.4850 0.6883 0.0707
7 C :dyy -0.0874 0.0819 0.4964 0.0856 0.4850 0.6883 -0.0707
8 C :dzz 0.0907 -0.3095 -0.0000 -0.2821 -0.5035 0.9855 0.0000
9 O :s 0.0530 0.0747 0.0000 -0.8025 0.1013 -0.0867 0.0000
10 O :s 0.3480 0.4974 -0.0000 -3.0904 0.5362 -0.3934 0.0000
11 O :s -0.7317 0.0856 0.0000 5.8052 0.2626 0.1256 -0.0000
12 O :pz -0.5905 0.9732 -0.0000 0.0752 -1.0396 0.4522 0.0000
13 O :pz 0.1386 -1.9119 0.0000 -1.3102 0.6739 -0.0021 -0.0000
14 O :dxx 0.0324 0.0366 -0.0336 -0.1270 0.0275 -0.0077 -0.5003
15 O :dyy 0.0324 0.0366 0.0336 -0.1270 0.0275 -0.0077 0.5003
16 O :dzz -0.0456 0.0333 0.0000 -0.2360 0.0378 -0.0671 0.0000
Orbital 15
1 C :s 0.1914
2 C :s 0.7794
3 C :s 0.0889
4 C :pz 1.1459
5 C :pz -0.0257
6 C :dxx -0.0434
7 C :dyy -0.0434
8 C :dzz 0.4180
9 O :s 0.2945
10 O :s 1.0826
11 O :s -2.3789
12 O :pz 0.1371
13 O :pz 0.9234
14 O :dxx 0.3429
15 O :dyy 0.3429
16 O :dzz -0.6636
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866
2 C :px 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846
3 C :dxz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025
4 O :px -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760
5 O :px -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478
6 O :dxz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.3894 -0.7336 -1.5458 0.0188 -0.1482 0.1866
2 C :py 0.0213 -0.3113 1.7928 -0.3742 0.3543 0.0846
3 C :dyz -0.0540 0.0111 -0.0458 0.0280 1.0265 0.5025
4 O :py -0.8045 0.4839 -0.0223 -1.4198 -0.0157 0.0760
5 O :py -0.0242 0.1823 -0.0914 1.8237 -0.5020 -0.3478
6 O :dyz 0.0252 0.0090 0.0318 0.0219 -0.1344 1.0545
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9928 -0.1414
2 O :dxy -0.0673 1.0005
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:37:00 2019
Host name : nazare072.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -113.0039369539236418
Iter. 1: Coupled cluster CC2 energy : -113.0014965379081104
Iter. 2: Coupled cluster CC2 energy : -113.0163852573732299
Iter. 3: Coupled cluster CC2 energy : -113.0244114257809542
Iter. 4: Coupled cluster CC2 energy : -113.0240344169386191
Iter. 5: Coupled cluster CC2 energy : -113.0239848950227923
Iter. 6: Coupled cluster CC2 energy : -113.0240290335046893
Iter. 7: Coupled cluster CC2 energy : -113.0240214688111848
Iter. 8: Coupled cluster CC2 energy : -113.0240192652343012
Iter. 9: Coupled cluster CC2 energy : -113.0240194413161703
Iter. 10: Coupled cluster CC2 energy : -113.0240197378945055
Iter. 11: Coupled cluster CC2 energy : -113.0240197893730141
Iter. 12: Coupled cluster CC2 energy : -113.0240198360204573
Iter. 13: Coupled cluster CC2 energy : -113.0240198467290895
Iter. 14: Coupled cluster CC2 energy : -113.0240198497423307
CC2 energy converged to within 0.10D-07 is -113.024019849742
Final 2-norm of the CC vector function: 2.77376055D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total MP2 energy: -113.0039369539
Total CC2 energy: -113.0240198497
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2869511098 7.8083368987
2 0.3853059537 10.4847083454
3 0.5856768668 15.9370782445
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.737068739925590
@@ 1 2 -112.638713896011296
@@ 1 3 -112.438342982976522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5836 %
Double Excitation Contribution : 4.4164 %
||T1||/||T2|| : 4.6522
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 | | 0.684844 |
| 3 3 | 1 1 | 61 | | -0.684844 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.097052 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.097052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0797 %
Double Excitation Contribution : 7.9203 %
||T1||/||T2|| : 3.4097
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 | | 0.262107 |
| 2 2 | 1 1 | 56 | | 0.628482 |
| 3 3 | 1 1 | 61 | | 0.628482 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.104236 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.172094 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.104236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.191916
Printed all double excitations greater than 0.056286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7549 %
Double Excitation Contribution : 5.2451 %
||T1||/||T2|| : 4.2503
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 | | 0.933536 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.057636 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.092028 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.092028 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.062548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045804
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160190490 5.8781773390
2 0.2475818485 6.7370448026
3 0.4996129495 13.5951599249
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.808000800741368
@@ 1 2 -112.776438001255315
@@ 1 3 -112.524406900250611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8086 %
Double Excitation Contribution (+/-): 0.7190 % / 0.4724 %
||T1||/||T2|| : 9.1070
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 | | 0.692940 |
| 3 3 | 1 1 | 61 | | 0.692940 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6020 %
Double Excitation Contribution (+/-): 0.2643 % / 1.1337 %
||T1||/||T2|| : 8.3981
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 | | 0.694160 |
| 3 3 | 1 1 | 61 | | -0.694160 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.076739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7166 %
Double Excitation Contribution (+/-): 0.4058 % / 0.8776 %
||T1||/||T2|| : 8.7703
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 | | 0.959525 |
| 1 1 | 3 5 | 47 | | -0.242525 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.031787 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.040541 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.031787 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.040541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022657
*******************************************************************************
--------------------------
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 0.2639073054 7.1812830819
2 0.4735444163 12.8857990532
3 0.5883056859 16.0086120506
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.760112544384157
@@ 2 2 -112.550475433414022
@@ 2 3 -112.435714163891348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2049 %
Double Excitation Contribution : 4.7951 %
||T1||/||T2|| : 4.4558
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 | | 0.952987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116077 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.096566 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.049669 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4585 %
Double Excitation Contribution : 9.5415 %
||T1||/||T2|| : 3.0790
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 | | 0.916454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.066977 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175232 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.139123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190219
Printed all double excitations greater than 0.061779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1529 %
Double Excitation Contribution : 4.8471 %
||T1||/||T2|| : 4.4307
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 | | 0.950227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.121843 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.100638 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.047399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044032
*******************************************************************************
--------------------------
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 0.1968660199 5.3569969065
2 0.3903181812 10.6210979933
3 0.5487372508 14.9319001613
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.827153829802086
@@ 2 2 -112.633701668524566
@@ 2 3 -112.475282598961826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0375 %
Double Excitation Contribution (+/-): 0.2822 % / 0.6803 %
||T1||/||T2|| : 10.1440
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029704 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.029841 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7202 %
||T1||/||T2|| : 6.4058
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 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.040476 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.036812 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.038029 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.046656 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045548 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.060928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6550 %
Double Excitation Contribution (+/-): 0.3464 % / 0.9987 %
||T1||/||T2|| : 8.5644
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 | | 0.957267 |
| 1 2 | 3 1 | 28 | | -0.234948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.053068 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.040928 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.047662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023195
*******************************************************************************
--------------------------
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 0.2639073054 7.1812830819
2 0.4735444163 12.8857990532
3 0.5883056859 16.0086120506
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.760112544384157
@@ 3 2 -112.550475433414022
@@ 3 3 -112.435714163891348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2049 %
Double Excitation Contribution : 4.7951 %
||T1||/||T2|| : 4.4558
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 | | 0.952987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.096566 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116077 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.049669 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195146
Printed all double excitations greater than 0.043796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4585 %
Double Excitation Contribution : 9.5415 %
||T1||/||T2|| : 3.0790
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 | | 0.916454 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.066977 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.139123 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.190219
Printed all double excitations greater than 0.061779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1529 %
Double Excitation Contribution : 4.8471 %
||T1||/||T2|| : 4.4307
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 | | 0.950227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.047399 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.100638 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.121843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044032
*******************************************************************************
--------------------------
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 0.1968660199 5.3569969065
2 0.3903181812 10.6210979933
3 0.5487372508 14.9319001613
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.827153829802072
@@ 3 2 -112.633701668524566
@@ 3 3 -112.475282598961826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0375 %
Double Excitation Contribution (+/-): 0.2822 % / 0.6803 %
||T1||/||T2|| : 10.1440
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039159 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029704 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.029841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6210 %
Double Excitation Contribution (+/-): 0.6588 % / 1.7202 %
||T1||/||T2|| : 6.4058
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 | | 0.969029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.038029 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.040476 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.060928 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.046656 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045548 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.036812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6550 %
Double Excitation Contribution (+/-): 0.3464 % / 0.9987 %
||T1||/||T2|| : 8.5644
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 | | 0.957267 |
| 1 3 | 3 1 | 30 | | -0.234948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.047662 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.053068 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.040928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023195
*******************************************************************************
--------------------------
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 0.2747846157 7.4772697538
2 0.2869518170 7.8083561434
3 0.8286109276 22.5476503102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.749235234005937
@@ 4 2 -112.737068032695319
@@ 4 3 -112.195408922189571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6963 %
Double Excitation Contribution : 5.3037 %
||T1||/||T2|| : 4.2255
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 | | 0.681248 |
| 3 2 | 1 1 | 11 | | -0.681239 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.086431 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.086432 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.086432 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.086432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6295 %
Double Excitation Contribution : 6.3705 %
||T1||/||T2|| : 3.8337
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 | | 0.677809 |
| 3 2 | 1 1 | 11 | | 0.677806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.099637 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.092468 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.092468 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.099638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193525
Printed all double excitations greater than 0.050480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0935 %
Double Excitation Contribution : 9.9065 %
||T1||/||T2|| : 3.0157
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 | | 0.662678 |
| 3 2 | 2 1 | 12 | | 0.662633 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.124875 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.123858 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.123866 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.124883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.189835
Printed all double excitations greater than 0.062949
*******************************************************************************
--------------------------
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 0.2475780595 6.7369416979
2 0.2714338813 7.3860916329
3 0.8285448751 22.5458529326
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776441790283485
@@ 4 2 -112.752585968396332
@@ 4 3 -112.195474974603854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6019 %
Double Excitation Contribution (+/-): 0.2644 % / 1.1338 %
||T1||/||T2|| : 8.3979
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 | | 0.694171 |
| 3 2 | 1 1 | 11 | | 0.694149 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.040182 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.036552 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.036559 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2604 %
Double Excitation Contribution (+/-): 0.2929 % / 1.4467 %
||T1||/||T2|| : 7.5156
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 | | -0.693943 |
| 3 2 | 1 1 | 11 | | 0.693953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.047493 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.040184 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.040182 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.047496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9562 %
Double Excitation Contribution (+/-): 0.7202 % / 2.3237 %
||T1||/||T2|| : 5.6439
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 | | 0.687717 |
| 3 2 | 2 1 | 12 | | 0.687680 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.042104 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.061163 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.060632 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.042107 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.060636 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.061167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034893
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 : -113.0240198497423307
Iter. 1: Coupled cluster CCSD energy : -112.9819525560642290
Iter. 2: Coupled cluster CCSD energy : -112.9963853868753745
Iter. 3: Coupled cluster CCSD energy : -113.0011408259839243
Iter. 4: Coupled cluster CCSD energy : -113.0015697300593303
Iter. 5: Coupled cluster CCSD energy : -113.0015431455979495
Iter. 6: Coupled cluster CCSD energy : -113.0014554002280818
Iter. 7: Coupled cluster CCSD energy : -113.0014248310462932
Iter. 8: Coupled cluster CCSD energy : -113.0014209710807904
Iter. 9: Coupled cluster CCSD energy : -113.0014189613737301
Iter. 10: Coupled cluster CCSD energy : -113.0014193951887052
Iter. 11: Coupled cluster CCSD energy : -113.0014189535451123
Iter. 12: Coupled cluster CCSD energy : -113.0014189045657673
Iter. 13: Coupled cluster CCSD energy : -113.0014189032920768
CCSD energy converged to within 0.10D-07 is -113.001418903292
Final 2-norm of the CC vector function: 2.73469480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0240198497
Total CCSD energy: -113.0014189033
+--------------------------------------------+
! 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 0.2561349612 6.9697868375
2 0.4075435056 11.0898229121
3 0.5927466717 16.1294574237
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.745283942139423
@@ 1 2 -112.593875397729732
@@ 1 3 -112.408672231560359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2670 %
Double Excitation Contribution : 6.7330 %
||T1||/||T2|| : 3.7218
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 | | 0.676070 |
| 3 3 | 1 1 | 61 | | -0.676070 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.128522 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.128522 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.053194 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.053194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1835 %
Double Excitation Contribution : 7.8165 %
||T1||/||T2|| : 3.4341
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 | | 0.319035 |
| 1 1 | 3 5 | 47 | | -0.200208 |
| 2 2 | 1 1 | 56 | | 0.610412 |
| 3 3 | 1 1 | 61 | | 0.610412 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.118158 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.116130 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.118158 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.081717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3267 %
Double Excitation Contribution : 11.6733 %
||T1||/||T2|| : 2.7507
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 | | 0.877305 |
| 2 2 | 1 1 | 56 | | -0.202264 |
| 3 3 | 1 1 | 61 | | -0.202264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.077002 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.082726 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.082726 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.114441 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.114441 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | 0.070379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.187965
Printed all double excitations greater than 0.068332
--------------------------
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 0.1922753938 5.2320796158
2 0.2253667113 6.1325401704
3 0.4967061456 13.5160617668
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809143509455367
@@ 1 2 -112.776052191953312
@@ 1 3 -112.504712757712028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8215 %
Double Excitation Contribution (+/-): 0.6189 % / 0.5597 %
||T1||/||T2|| : 9.1570
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 | | 0.692749 |
| 3 3 | 1 1 | 61 | | 0.692749 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.060396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.1760 % / 1.3842 %
||T1||/||T2|| : 7.9432
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 | | 0.693440 |
| 3 3 | 1 1 | 61 | | -0.693440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.085704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1704 %
Double Excitation Contribution (+/-): 0.2443 % / 1.5853 %
||T1||/||T2|| : 7.3250
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 | | 0.950217 |
| 1 1 | 3 5 | 47 | | -0.264917 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.040957 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.040957 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.034307 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.027702 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.034307 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.027702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027053
*******************************************************************************
--------------------------
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 0.2591384745 7.0515165935
2 0.4504409770 12.2571224883
3 0.5659468729 15.4001978018
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.742280428781257
@@ 2 2 -112.550977926318566
@@ 2 3 -112.435472030359080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6768 %
Double Excitation Contribution : 5.3232 %
||T1||/||T2|| : 4.2173
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 | | 0.951198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121060 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080729 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.052973 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.052075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9510 %
Double Excitation Contribution : 29.0490 %
||T1||/||T2|| : 1.5628
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 | | 0.816373 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.397183 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.181623 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.228119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.168465
Printed all double excitations greater than 0.107794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2074 %
Double Excitation Contribution : 14.7926 %
||T1||/||T2|| : 2.4000
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 | | 0.893399 |
| 1 2 | 3 1 | 28 | | -0.206637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.137669 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.084373 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.086955 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.217477 |
| 2 3 3 1 | 1 5 1 4 | 16 20 | 2866 | -0.105087 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.139459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.184616
Printed all double excitations greater than 0.076922
*******************************************************************************
--------------------------
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 0.1893392175 5.1521821934
2 0.3846903449 10.4679567767
3 0.4999813510 13.6051846393
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.812079685793947
@@ 2 2 -112.616728558402528
@@ 2 3 -112.501437552314044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8221 %
Double Excitation Contribution (+/-): 0.2007 % / 0.9772 %
||T1||/||T2|| : 9.1593
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 | | 0.975975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.024573 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041119 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.021949 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.032061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5801 %
Double Excitation Contribution (+/-): 0.3993 % / 3.0206 %
||T1||/||T2|| : 5.3142
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 | | 0.961236 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048331 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.045146 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.098637 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.083682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9720 %
Double Excitation Contribution (+/-): 10.4913 % / 57.5366 %
||T1||/||T2|| : 0.6856
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 | | 0.488381 |
| 1 2 | 3 1 | 28 | | -0.152924 |
| 2 1 | 1 4 | 16 | | 0.193421 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.426859 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.292208 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.196232 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.541564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.113088
Printed all double excitations greater than 0.164958
*******************************************************************************
--------------------------
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 0.2591384745 7.0515165935
2 0.4504409770 12.2571224883
3 0.5659468729 15.4001978018
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.742280428781257
@@ 3 2 -112.550977926318566
@@ 3 3 -112.435472030359080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6768 %
Double Excitation Contribution : 5.3232 %
||T1||/||T2|| : 4.2173
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 | | 0.951198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080729 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121060 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.052973 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.052075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9510 %
Double Excitation Contribution : 29.0490 %
||T1||/||T2|| : 1.5628
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 | | 0.816373 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.181623 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.397183 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.228119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.168465
Printed all double excitations greater than 0.107794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2074 %
Double Excitation Contribution : 14.7926 %
||T1||/||T2|| : 2.4000
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 | | 0.893399 |
| 1 3 | 3 1 | 30 | | -0.206637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.084373 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.086955 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.137669 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.139459 |
| 4 1 1 2 | 2 5 3 1 | 6 30 | 3056 | -0.105087 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.217477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.184616
Printed all double excitations greater than 0.076922
*******************************************************************************
--------------------------
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 0.1893392175 5.1521821934
2 0.3846903449 10.4679567767
3 0.4999813510 13.6051846393
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.812079685793947
@@ 3 2 -112.616728558402528
@@ 3 3 -112.501437552314044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8221 %
Double Excitation Contribution (+/-): 0.2007 % / 0.9772 %
||T1||/||T2|| : 9.1593
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 | | 0.975975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041119 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.032061 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.024573 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.021949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5801 %
Double Excitation Contribution (+/-): 0.3993 % / 3.0206 %
||T1||/||T2|| : 5.3142
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 | | 0.961236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048331 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.098637 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.045146 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.083682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9720 %
Double Excitation Contribution (+/-): 10.4913 % / 57.5366 %
||T1||/||T2|| : 0.6856
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 | | 0.488381 |
| 1 3 | 3 1 | 30 | | -0.152924 |
| 3 1 | 1 4 | 16 | | 0.193421 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.426859 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.292208 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.541564 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.196232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.113088
Printed all double excitations greater than 0.164958
*******************************************************************************
--------------------------
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 0.2521297848 6.8608004452
2 0.2561351061 6.9697907823
3 0.6092885758 16.5795855300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.749289118481997
@@ 4 2 -112.745283797172675
@@ 4 3 -112.392130327524157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9038 %
Double Excitation Contribution : 7.0962 %
||T1||/||T2|| : 3.6183
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 | | 0.674512 |
| 3 2 | 1 1 | 11 | | -0.674512 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.107115 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.107115 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107115 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.107115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192773
Printed all double excitations greater than 0.053277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0255 %
Double Excitation Contribution : 9.9745 %
||T1||/||T2|| : 3.0043
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 | | 0.664218 |
| 3 2 | 1 1 | 11 | | 0.664218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.132084 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.120459 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.120459 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.132084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.189764
Printed all double excitations greater than 0.063165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9144 %
Double Excitation Contribution : 99.0856 %
||T1||/||T2|| : 0.0961
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 | | 0.030894 |
| 3 2 | 1 1 | 11 | | 0.030894 |
| 4 1 | 1 4 | 7 | | 0.020916 |
| 4 1 | 1 5 | 9 | | -0.082004 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.214745 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.939657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.019125
Printed all double excitations greater than 0.199083
*******************************************************************************
--------------------------
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 0.2253684629 6.1325878333
2 0.2437174469 6.6318890868
3 0.5621207129 15.2960826901
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776050440372515
@@ 4 2 -112.757701456374022
@@ 4 3 -112.439298190427763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4399 %
Double Excitation Contribution (+/-): 0.1760 % / 1.3841 %
||T1||/||T2|| : 7.9434
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 | | 0.693440 |
| 3 2 | 1 1 | 11 | | 0.693440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.048235 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037461 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037461 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.048235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6927 %
Double Excitation Contribution (+/-): 0.1821 % / 2.1252 %
||T1||/||T2|| : 6.5070
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 | | -0.691738 |
| 3 2 | 1 1 | 11 | | 0.691738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061303 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.044085 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.044085 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.061303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9505 %
Double Excitation Contribution (+/-): 7.2044 % / 91.8451 %
||T1||/||T2|| : 0.0980
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 | | -0.067994 |
| 3 2 | 1 1 | 11 | | 0.067994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.218904 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.252429 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.898702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.019498
Printed all double excitations greater than 0.199047
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 : -113.0014189032920768
Iter. 1: Coupled cluster CC3 energy : -113.0263940820756687
Iter. 2: Coupled cluster CC3 energy : -113.0228256153717012
Iter. 3: Coupled cluster CC3 energy : -113.0238996702148739
Iter. 4: Coupled cluster CC3 energy : -113.0242338687285297
Iter. 5: Coupled cluster CC3 energy : -113.0242292163041782
Iter. 6: Coupled cluster CC3 energy : -113.0242526481051328
Iter. 7: Coupled cluster CC3 energy : -113.0242526782399466
Iter. 8: Coupled cluster CC3 energy : -113.0242530540184731
Iter. 9: Coupled cluster CC3 energy : -113.0242530148087923
Iter. 10: Coupled cluster CC3 energy : -113.0242529818119266
Iter. 11: Coupled cluster CC3 energy : -113.0242529911782725
CC3 energy converged to within 0.10D-07 is -113.024252991178
Final 2-norm of the CC vector function: 1.82611200D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0014189033
Total CC3 energy: -113.0242529912
+--------------------------------------------+
! 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= 0.592747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2606325785 7.0921732301
2 0.4036408201 10.9836254392
3 0.5282513902 14.3744515370
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.763620412718339
@@ 1 2 -112.620612171053921
@@ 1 3 -112.496001601020254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1788 %
Double Excitation Contribution : 8.8212 %
||T1||/||T2|| : 3.2150
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 | | 0.668660 |
| 3 3 | 1 1 | 61 | | -0.668660 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.152896 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.059500 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.152896 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.059500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9357 %
Double Excitation Contribution : 14.0643 %
||T1||/||T2|| : 2.4719
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 | | 0.322200 |
| 1 1 | 3 5 | 47 | | -0.196074 |
| 2 2 | 1 1 | 56 | | 0.584265 |
| 3 3 | 1 1 | 61 | | 0.584265 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.164433 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.177845 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.164433 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.124258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.185403
Printed all double excitations greater than 0.075005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5602 %
Double Excitation Contribution : 98.4398 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | 0.030801 |
| 1 1 | 5 5 | 49 | | -0.089599 |
| 2 2 | 1 1 | 56 | | 0.056915 |
| 3 3 | 1 1 | 61 | | -0.056915 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.635435 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.635435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.024981
Printed all double excitations greater than 0.198434
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= 0.528251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260903 7.099518
2 0.403187 10.971269
3 0.530566 14.437428
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= 0.530566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.260899 7.099427
2 0.403202 10.971680
3 0.530483 14.435170
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.493770234035736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3024 %
Double Excitation Contribution : 8.6976 %
||T1||/||T2|| : 3.2400
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 | | 0.669123 |
| 3 3 | 1 1 | 61 | | -0.669123 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.151388 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.151388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.191105
Printed all double excitations greater than 0.058983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4169 %
Double Excitation Contribution : 13.5831 %
||T1||/||T2|| : 2.5223
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 | | 0.320228 |
| 1 1 | 3 5 | 47 | | -0.195817 |
| 2 2 | 1 1 | 56 | | 0.586954 |
| 3 3 | 1 1 | 61 | | 0.586954 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161372 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.172108 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.161372 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.123184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.185921
Printed all double excitations greater than 0.073710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5557 %
Double Excitation Contribution : 98.4443 %
||T1||/||T2|| : 0.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 4 | 38 | | 0.030822 |
| 1 1 | 5 5 | 49 | | -0.090153 |
| 2 2 | 1 1 | 56 | | 0.056282 |
| 3 3 | 1 1 | 61 | | -0.056282 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.635750 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.635750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.024946
Printed all double excitations greater than 0.198438
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= 0.403202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261387 7.112710
2 0.402637 10.956323
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= 0.402637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261388 7.112729
2 0.402636 10.956273
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.621617339904745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5104 %
Double Excitation Contribution : 8.4896 %
||T1||/||T2|| : 3.2832
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 | | 0.669900 |
| 3 3 | 1 1 | 61 | | -0.669900 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.148832 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.148832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2031 %
Double Excitation Contribution : 12.7969 %
||T1||/||T2|| : 2.6104
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 | | 0.317150 |
| 1 1 | 3 5 | 47 | | -0.195423 |
| 2 2 | 1 1 | 56 | | 0.591261 |
| 3 3 | 1 1 | 61 | | 0.591261 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.156187 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.162736 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.156187 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.121016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.186765
Printed all double excitations greater than 0.071545
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261887 7.126296
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261886 7.126280
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.762367012002713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7065 %
Double Excitation Contribution : 8.2935 %
||T1||/||T2|| : 3.3253
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 | | 0.670631 |
| 3 3 | 1 1 | 61 | | -0.670631 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.146413 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.146413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057597
--------------------------
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= 0.496706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035478077 5.5388175994
2 0.2340290922 6.3682555440
3 0.4860818509 13.2269600031
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.820705183515955
@@ 1 2 -112.790223898984706
@@ 1 3 -112.538171140248835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3574 %
Double Excitation Contribution (+/-): 1.0181 % / 0.6245 %
||T1||/||T2|| : 7.7381
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 | | 0.691372 |
| 3 3 | 1 1 | 61 | | 0.691372 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.083156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7914 %
Double Excitation Contribution (+/-): 0.1880 % / 2.0206 %
||T1||/||T2|| : 6.6541
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 | | 0.691333 |
| 3 3 | 1 1 | 61 | | -0.691333 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.111019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution (+/-): 0.2927 % / 2.1804 %
||T1||/||T2|| : 6.2797
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 | | 0.948814 |
| 1 1 | 3 5 | 47 | | -0.253416 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046768 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046768 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046605 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.036318 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046605 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.036318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
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= 0.486082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203526 5.538229
2 0.234033 6.368369
3 0.486163 13.229176
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.538089688825593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3630 %
Double Excitation Contribution (+/-): 1.0129 % / 0.6241 %
||T1||/||T2|| : 7.7516
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 | | 0.691392 |
| 3 3 | 1 1 | 61 | | 0.691392 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.082892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7984 %
Double Excitation Contribution (+/-): 0.1878 % / 2.0138 %
||T1||/||T2|| : 6.6650
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 | | 0.691359 |
| 3 3 | 1 1 | 61 | | -0.691359 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.110761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5285 %
Double Excitation Contribution (+/-): 0.2923 % / 2.1792 %
||T1||/||T2|| : 6.2818
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 | | 0.948822 |
| 1 1 | 3 5 | 47 | | -0.253446 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.046732 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.046732 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.046593 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.036311 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.046593 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.036311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031442
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= 0.234033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203058 5.525481
2 0.234131 6.371016
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.790122459557551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4667 %
Double Excitation Contribution (+/-): 0.9131 % / 0.6201 %
||T1||/||T2|| : 8.0138
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 | | 0.691761 |
| 3 3 | 1 1 | 61 | | 0.691761 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.077418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9348 %
Double Excitation Contribution (+/-): 0.1866 % / 1.8786 %
||T1||/||T2|| : 6.8864
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 | | 0.691859 |
| 3 3 | 1 1 | 61 | | -0.691859 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.105372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203014 5.524285
Converged root to diff. 0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.821239247493025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4764 %
Double Excitation Contribution (+/-): 0.9039 % / 0.6197 %
||T1||/||T2|| : 8.0396
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 | | 0.691794 |
| 3 3 | 1 1 | 61 | | 0.691794 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.076900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024687
*******************************************************************************
--------------------------
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= 0.565947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2560236577 6.9667581159
2 0.4200839710 11.4310663357
3 0.5338869894 14.5278039945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.768229333502163
@@ 2 2 -112.604169020163297
@@ 2 3 -112.490366001732838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8336 %
Double Excitation Contribution : 7.1664 %
||T1||/||T2|| : 3.5992
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 | | 0.945906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.151178 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106811 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058733 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9013 %
Double Excitation Contribution : 49.0987 %
||T1||/||T2|| : 1.0182
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 | | 0.697842 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.519245 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.255394 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.318070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.142690
Printed all double excitations greater than 0.140141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4715 %
Double Excitation Contribution : 73.5285 %
||T1||/||T2|| : 0.6000
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 | | 0.322358 |
| 2 1 | 1 4 | 16 | | -0.375366 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.579395 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.531554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.102901
Printed all double excitations greater than 0.171497
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= 0.533887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256221 6.972117
2 0.420770 11.449721
3 0.534841 14.553770
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= 0.534841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256215 6.971962
2 0.420747 11.449110
3 0.534819 14.553176
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.489433587691181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8790 %
Double Excitation Contribution : 7.1210 %
||T1||/||T2|| : 3.6115
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 | | 0.946063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.150471 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106111 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058654 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.056035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1929 %
Double Excitation Contribution : 48.8071 %
||T1||/||T2|| : 1.0242
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 | | 0.699743 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.517668 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.253649 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.317721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.143098
Printed all double excitations greater than 0.139724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7434 %
Double Excitation Contribution : 73.2566 %
||T1||/||T2|| : 0.6042
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 | | 0.330309 |
| 2 1 | 1 4 | 16 | | -0.371881 |
+-----------------------------------------------------------------------------+
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.578552 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.528934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.103428
Printed all double excitations greater than 0.171180
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= 0.420747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256884 6.990157
2 0.422999 11.510385
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= 0.422999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256871 6.989817
2 0.422954 11.509154
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.601299351660231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0206 %
Double Excitation Contribution : 6.9794 %
||T1||/||T2|| : 3.6507
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 | | 0.946538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.148246 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.103918 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058407 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.055935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1554 %
Double Excitation Contribution : 47.8446 %
||T1||/||T2|| : 1.0441
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 | | 0.705939 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.512447 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.248220 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.316039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.144437
Printed all double excitations greater than 0.138340
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257758 7.013960
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257754 7.013849
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.766498783300406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1934 %
Double Excitation Contribution : 6.8066 %
||T1||/||T2|| : 3.7002
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 | | 0.947109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.145485 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.101256 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.058067 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | 0.055778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193073
Printed all double excitations greater than 0.052179
*******************************************************************************
--------------------------
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= 0.499981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855430037 5.0488819602
2 0.3752707135 10.2116355674
3 0.4380475623 11.9198805207
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.838709987513027
@@ 2 2 -112.648982277693122
@@ 2 3 -112.586205428850263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3502 %
Double Excitation Contribution (+/-): 0.2858 % / 1.3641 %
||T1||/||T2|| : 7.7209
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 | | 0.972960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032897 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051999 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028770 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.028135 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8003 %
Double Excitation Contribution (+/-): 1.3126 % / 7.8871 %
||T1||/||T2|| : 3.1416
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 | | 0.923563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.078942 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.098546 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.166453 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.167560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4835 %
Double Excitation Contribution (+/-): 11.5742 % / 60.9423 %
||T1||/||T2|| : 0.6156
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 | | 0.133788 |
| 2 1 | 1 4 | 16 | | 0.474943 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.470219 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.311983 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.556366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.104849
Printed all double excitations greater than 0.170313
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= 0.438048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186011 5.061606
2 0.375901 10.228783
3 0.439670 11.964040
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= 0.439670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186000 5.061329
2 0.375887 10.228409
3 0.439631 11.962968
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.584621988796201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3653 %
Double Excitation Contribution (+/-): 0.2830 % / 1.3517 %
||T1||/||T2|| : 7.7571
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 | | 0.973111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032567 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051635 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028624 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027989 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1073 %
Double Excitation Contribution (+/-): 1.2456 % / 7.6471 %
||T1||/||T2|| : 3.2008
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 | | 0.925869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.077361 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.095702 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.163552 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.164765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9409 %
Double Excitation Contribution (+/-): 11.6961 % / 61.3630 %
||T1||/||T2|| : 0.6073
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 | | 0.136957 |
| 2 1 | 1 4 | 16 | | 0.468077 |
| 2 1 | 1 5 | 21 | | 0.104713 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.469892 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.313665 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.559381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.103809
Printed all double excitations greater than 0.170949
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= 0.375887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186453 5.073642
2 0.376492 10.244875
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= 0.376492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186450 5.073558
2 0.376495 10.244954
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.647757833738780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2805 % / 1.3396 %
||T1||/||T2|| : 7.7927
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 | | 0.973257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032253 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.051278 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028470 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027842 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.045227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3941 %
Double Excitation Contribution (+/-): 1.1856 % / 7.4203 %
||T1||/||T2|| : 3.2588
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 | | 0.927988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.075875 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.093083 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.160833 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.162018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058672
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187650 5.106222
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187645 5.106089
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.836607667738605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.2739 % / 1.3068 %
||T1||/||T2|| : 7.8907
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 | | 0.973629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.031442 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.050337 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.028022 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027433 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.044234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
*******************************************************************************
--------------------------
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= 0.565947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2560236577 6.9667581159
2 0.4200839710 11.4310663357
3 0.5338869894 14.5278039945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.768229333502177
@@ 3 2 -112.604169020163297
@@ 3 3 -112.490366001732838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8336 %
Double Excitation Contribution : 7.1664 %
||T1||/||T2|| : 3.5992
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 | | 0.945906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106811 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.151178 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058733 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192700
Printed all double excitations greater than 0.053540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9013 %
Double Excitation Contribution : 49.0987 %
||T1||/||T2|| : 1.0182
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 | | 0.697842 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.255394 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.519245 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.318070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.142690
Printed all double excitations greater than 0.140141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4715 %
Double Excitation Contribution : 73.5285 %
||T1||/||T2|| : 0.6000
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 | | 0.322358 |
| 3 1 | 1 4 | 16 | | -0.375366 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.531554 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.579395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.102901
Printed all double excitations greater than 0.171497
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= 0.533887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256221 6.972117
2 0.420770 11.449721
3 0.534841 14.553770
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= 0.534841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256215 6.971962
2 0.420747 11.449110
3 0.534819 14.553176
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.489433587691181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8790 %
Double Excitation Contribution : 7.1210 %
||T1||/||T2|| : 3.6115
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 | | 0.946063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106111 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.150471 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058654 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.056035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192748
Printed all double excitations greater than 0.053370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1929 %
Double Excitation Contribution : 48.8071 %
||T1||/||T2|| : 1.0242
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 | | 0.699743 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.253649 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.517668 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.317721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.143098
Printed all double excitations greater than 0.139724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7434 %
Double Excitation Contribution : 73.2566 %
||T1||/||T2|| : 0.6042
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 | | 0.330309 |
| 3 1 | 1 4 | 16 | | -0.371881 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.528934 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.578552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9284
Printed all single excitations greater than 0.103428
Printed all double excitations greater than 0.171180
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= 0.420747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256884 6.990157
2 0.422999 11.510385
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= 0.422999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256871 6.989817
2 0.422954 11.509154
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.601299351660231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0206 %
Double Excitation Contribution : 6.9794 %
||T1||/||T2|| : 3.6507
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 | | 0.946538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.103918 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.148246 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058407 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.055935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192894
Printed all double excitations greater than 0.052837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1554 %
Double Excitation Contribution : 47.8446 %
||T1||/||T2|| : 1.0441
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 | | 0.705939 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.248220 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.512447 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.316039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.144437
Printed all double excitations greater than 0.138340
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257758 7.013960
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257754 7.013849
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.766498783300406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1934 %
Double Excitation Contribution : 6.8066 %
||T1||/||T2|| : 3.7002
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 | | 0.947109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.101256 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.145485 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.058067 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | 0.055778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193073
Printed all double excitations greater than 0.052179
*******************************************************************************
--------------------------
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= 0.499981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855430037 5.0488819602
2 0.3752707135 10.2116355674
3 0.4380475623 11.9198805207
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.838709987513027
@@ 3 2 -112.648982277693108
@@ 3 3 -112.586205428850263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3502 %
Double Excitation Contribution (+/-): 0.2858 % / 1.3641 %
||T1||/||T2|| : 7.7209
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 | | 0.972960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051999 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028770 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045950 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032897 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.028135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8003 %
Double Excitation Contribution (+/-): 1.3126 % / 7.8871 %
||T1||/||T2|| : 3.1416
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 | | 0.923563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.078942 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.166453 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.098546 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.167560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.190578
Printed all double excitations greater than 0.060662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4835 %
Double Excitation Contribution (+/-): 11.5742 % / 60.9423 %
||T1||/||T2|| : 0.6156
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 | | 0.133788 |
| 3 1 | 1 4 | 16 | | 0.474943 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.470219 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.311983 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.556366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.104849
Printed all double excitations greater than 0.170313
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= 0.438048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186011 5.061606
2 0.375901 10.228783
3 0.439670 11.964040
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= 0.439670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186000 5.061329
2 0.375887 10.228409
3 0.439631 11.962968
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.584621988796201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3653 %
Double Excitation Contribution (+/-): 0.2830 % / 1.3517 %
||T1||/||T2|| : 7.7571
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 | | 0.973111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051635 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028624 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045585 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032567 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1073 %
Double Excitation Contribution (+/-): 1.2456 % / 7.6471 %
||T1||/||T2|| : 3.2008
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 | | 0.925869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.077361 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.163552 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.095702 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.164765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190900
Printed all double excitations greater than 0.059641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9409 %
Double Excitation Contribution (+/-): 11.6961 % / 61.3630 %
||T1||/||T2|| : 0.6073
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 | | 0.136957 |
| 3 1 | 1 4 | 16 | | 0.468077 |
| 3 1 | 1 5 | 21 | | 0.104713 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.469892 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.313665 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.559381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.103809
Printed all double excitations greater than 0.170949
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= 0.375887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186453 5.073642
2 0.376492 10.244875
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= 0.376492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186450 5.073558
2 0.376495 10.244954
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.647757833738780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.2805 % / 1.3396 %
||T1||/||T2|| : 7.7927
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 | | 0.973257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.051278 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028470 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.045227 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032253 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3941 %
Double Excitation Contribution (+/-): 1.1856 % / 7.4203 %
||T1||/||T2|| : 3.2588
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 | | 0.927988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.075875 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.160833 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.093083 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.162018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191200
Printed all double excitations greater than 0.058672
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187650 5.106222
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187645 5.106089
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.836607667738605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.2739 % / 1.3068 %
||T1||/||T2|| : 7.8907
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 | | 0.973629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.050337 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.028022 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.044234 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.031442 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
*******************************************************************************
--------------------------
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= 0.609289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2572283227 6.9995387200
2 0.2605612999 7.0902336412
3 0.5276357423 14.3576989063
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.767024668428903
@@ 4 2 -112.763691691301545
@@ 4 3 -112.496617248888981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7310 %
Double Excitation Contribution : 10.2690 %
||T1||/||T2|| : 2.9560
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 | | 0.663029 |
| 3 2 | 1 1 | 11 | | -0.663029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.135051 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.135051 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.135051 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.135051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7230 %
Double Excitation Contribution : 13.2770 %
||T1||/||T2|| : 2.5557
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 | | 0.652114 |
| 3 2 | 1 1 | 11 | | 0.652114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.156160 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.142927 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.142927 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.156160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.186250
Printed all double excitations greater than 0.072875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8441 %
Double Excitation Contribution : 99.1559 %
||T1||/||T2|| : 0.0923
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 | | 0.041975 |
| 3 2 | 1 1 | 11 | | 0.041975 |
| 4 1 | 1 4 | 7 | | 0.022646 |
| 4 1 | 1 5 | 9 | | -0.065768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.202074 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.934317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.018375
Printed all double excitations greater than 0.199154
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= 0.527636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257443 7.005394
2 0.260905 7.099592
3 0.530587 14.438009
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= 0.530587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257431 7.005055
2 0.260889 7.099164
3 0.530484 14.435204
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= 0.530484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257431 7.005066
2 0.260890 7.099178
3 0.530488 14.435302
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.493765372902871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9687 %
Double Excitation Contribution : 10.0313 %
||T1||/||T2|| : 2.9948
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 | | 0.663919 |
| 3 2 | 1 1 | 11 | | -0.663919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.133050 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.133050 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.133050 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.133050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.189704
Printed all double excitations greater than 0.063344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9699 %
Double Excitation Contribution : 13.0301 %
||T1||/||T2|| : 2.5835
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 | | 0.653055 |
| 3 2 | 1 1 | 11 | | 0.653055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.154349 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.141224 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.141224 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.154349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.186515
Printed all double excitations greater than 0.072194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8405 %
Double Excitation Contribution : 99.1595 %
||T1||/||T2|| : 0.0921
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 | | 0.041370 |
| 3 2 | 1 1 | 11 | | 0.041370 |
| 4 1 | 1 4 | 7 | | 0.022653 |
| 4 1 | 1 5 | 9 | | -0.066263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | 586 | 0.203637 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.934562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.018336
Printed all double excitations greater than 0.199158
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= 0.260890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258109 7.023496
2 0.261885 7.126265
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= 0.261885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258106 7.023412
2 0.261882 7.126160
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.762371426028054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5849 %
Double Excitation Contribution : 9.4151 %
||T1||/||T2|| : 3.1018
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 | | 0.666218 |
| 3 2 | 1 1 | 11 | | -0.666218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.127776 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.127776 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127776 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190352
Printed all double excitations greater than 0.061368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6208 %
Double Excitation Contribution : 12.3792 %
||T1||/||T2|| : 2.6605
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 | | 0.655521 |
| 3 2 | 1 1 | 11 | | 0.655521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.149525 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.136694 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.136694 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.149525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.187212
Printed all double excitations greater than 0.070368
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258114 7.023650
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.766138582038650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5886 %
Double Excitation Contribution : 9.4114 %
||T1||/||T2|| : 3.1025
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 | | 0.666231 |
| 3 2 | 1 1 | 11 | | -0.666231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.127744 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.127744 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.127744 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.127744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061356
*******************************************************************************
--------------------------
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= 0.562121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2340350219 6.3684168986
2 0.2493276282 6.7845498862
3 0.4770504528 12.9812031593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.790217969312138
@@ 4 2 -112.774925362938902
@@ 4 3 -112.547202538356174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7448 %
Double Excitation Contribution (+/-): 0.1881 % / 2.0670 %
||T1||/||T2|| : 6.5835
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 | | 0.691162 |
| 3 2 | 1 1 | 11 | | 0.691162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063356 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.049473 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.049473 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8101 %
Double Excitation Contribution (+/-): 0.2049 % / 2.9851 %
||T1||/||T2|| : 5.5090
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 | | -0.688792 |
| 3 2 | 1 1 | 11 | | 0.688792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.075753 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054745 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.054745 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.075753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5793 %
Double Excitation Contribution (+/-): 7.9068 % / 90.5139 %
||T1||/||T2|| : 0.1267
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 | | -0.087641 |
| 3 2 | 1 1 | 11 | | 0.087641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.212704 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.266947 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.884636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.025134
Printed all double excitations greater than 0.198414
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= 0.477050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234033 6.368369
2 0.249555 6.790747
3 0.480257 13.068454
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= 0.480257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234047 6.368734
2 0.249550 6.790600
3 0.480140 13.065283
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= 0.480140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234046 6.368721
2 0.249550 6.790590
3 0.480145 13.065399
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.544108415018314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8045 %
Double Excitation Contribution (+/-): 0.1877 % / 2.0078 %
||T1||/||T2|| : 6.6744
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 | | 0.691381 |
| 3 2 | 1 1 | 11 | | 0.691381 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.062157 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048373 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.048373 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.062157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8817 %
Double Excitation Contribution (+/-): 0.2039 % / 2.9143 %
||T1||/||T2|| : 5.5740
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 | | -0.689058 |
| 3 2 | 1 1 | 11 | | 0.689058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.074604 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.053730 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.053730 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.074604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5418 %
Double Excitation Contribution (+/-): 7.8947 % / 90.5635 %
||T1||/||T2|| : 0.1251
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 | | -0.086602 |
| 3 2 | 1 1 | 11 | | 0.086602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 16 16 | (-) 586 | -0.213892 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.266695 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.885215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.024834
Printed all double excitations greater than 0.198452
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= 0.249550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234121 6.370762
2 0.250131 6.806413
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= 0.250131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234123 6.370810
2 0.250132 6.806451
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.774120526467399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9279 %
Double Excitation Contribution (+/-): 0.1867 % / 1.8854 %
||T1||/||T2|| : 6.8745
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 | | 0.691834 |
| 3 2 | 1 1 | 11 | | 0.691834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059609 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046041 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046041 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0379 %
Double Excitation Contribution (+/-): 0.2018 % / 2.7603 %
||T1||/||T2|| : 5.7236
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 | | -0.689630 |
| 3 2 | 1 1 | 11 | | 0.689630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.072049 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051494 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.051494 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.072049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034421
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234124 6.370845
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.790128737107253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9344 %
Double Excitation Contribution (+/-): 0.1867 % / 1.8789 %
||T1||/||T2|| : 6.8857
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 | | 0.691857 |
| 3 2 | 1 1 | 11 | | 0.691857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059475 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045910 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045910 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028744
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6712892359
Total MP2 energy: -113.0039369539
Total CC2 energy: -113.0240198497
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2869511 | 7.80834 | 62978.488 | 95.58 |
| ^1A1 | 2 | 0.3853060 | 10.48471 | 84564.881 | 92.08 |
| ^1A1 | 3 | 0.5856769 | 15.93708 | 128541.213 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2160190 | 5.87818 | 47410.701 | 98.81 |
| ^3A1 | 2 | 0.2475818 | 6.73704 | 54337.934 | 98.60 |
| ^3A1 | 3 | 0.4996129 | 13.59516 | 109652.367 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2639073 | 7.18128 | 57920.958 | 95.20 |
| ^1B1 | 2 | 0.4735444 | 12.88580 | 103930.985 | 90.46 |
| ^1B1 | 3 | 0.5883057 | 16.00861 | 129118.172 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1968660 | 5.35700 | 43207.097 | 99.04 |
| ^3B1 | 2 | 0.3903182 | 10.62110 | 85664.938 | 97.62 |
| ^3B1 | 3 | 0.5487373 | 14.93190 | 120433.905 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2639073 | 7.18128 | 57920.958 | 95.20 |
| ^1B2 | 2 | 0.4735444 | 12.88580 | 103930.985 | 90.46 |
| ^1B2 | 3 | 0.5883057 | 16.00861 | 129118.172 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1968660 | 5.35700 | 43207.097 | 99.04 |
| ^3B2 | 2 | 0.3903182 | 10.62110 | 85664.938 | 97.62 |
| ^3B2 | 3 | 0.5487373 | 14.93190 | 120433.905 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2747846 | 7.47727 | 60308.252 | 94.70 |
| ^1A2 | 2 | 0.2869518 | 7.80836 | 62978.644 | 93.63 |
| ^1A2 | 3 | 0.8286109 | 22.54765 | 181859.076 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2475781 | 6.73694 | 54337.103 | 98.60 |
| ^3A2 | 2 | 0.2714339 | 7.38609 | 59572.850 | 98.26 |
| ^3A2 | 3 | 0.8285449 | 22.54585 | 181844.579 | 96.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7370687399
2 ^1A1 -112.6387138960
3 ^1A1 -112.4383429830
1 ^3A1 -112.8080008007
2 ^3A1 -112.7764380013
3 ^3A1 -112.5244069003
1 ^1B1 -112.7601125444
2 ^1B1 -112.5504754334
3 ^1B1 -112.4357141639
1 ^3B1 -112.8271538298
2 ^3B1 -112.6337016685
3 ^3B1 -112.4752825990
1 ^1B2 -112.7601125444
2 ^1B2 -112.5504754334
3 ^1B2 -112.4357141639
1 ^3B2 -112.8271538298
2 ^3B2 -112.6337016685
3 ^3B2 -112.4752825990
1 ^1A2 -112.7492352340
2 ^1A2 -112.7370680327
3 ^1A2 -112.1954089222
1 ^3A2 -112.7764417903
2 ^3A2 -112.7525859684
3 ^3A2 -112.1954749746
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0240198497
Total CCSD energy: -113.0014189033
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2561350 | 6.96979 | 56215.126 | 93.27 |
| ^1A1 | 2 | 0.4075435 | 11.08982 | 89445.460 | 92.18 |
| ^1A1 | 3 | 0.5927467 | 16.12946 | 130092.856 | 88.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1922754 | 5.23208 | 42199.571 | 98.82 |
| ^3A1 | 2 | 0.2253667 | 6.13254 | 49462.275 | 98.44 |
| ^3A1 | 3 | 0.4967061 | 13.51606 | 109014.397 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2591385 | 7.05152 | 56874.321 | 94.68 |
| ^1B1 | 2 | 0.4504410 | 12.25712 | 98860.366 | 70.95 |
| ^1B1 | 3 | 0.5659469 | 15.40020 | 124210.980 | 85.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1893392 | 5.15218 | 41555.155 | 98.82 |
| ^3B1 | 2 | 0.3846903 | 10.46796 | 84429.771 | 96.58 |
| ^3B1 | 3 | 0.4999814 | 13.60518 | 109733.222 | 31.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2591385 | 7.05152 | 56874.321 | 94.68 |
| ^1B2 | 2 | 0.4504410 | 12.25712 | 98860.366 | 70.95 |
| ^1B2 | 3 | 0.5659469 | 15.40020 | 124210.980 | 85.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1893392 | 5.15218 | 41555.155 | 98.82 |
| ^3B2 | 2 | 0.3846903 | 10.46796 | 84429.771 | 96.58 |
| ^3B2 | 3 | 0.4999814 | 13.60518 | 109733.222 | 31.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2521298 | 6.86080 | 55336.091 | 92.90 |
| ^1A2 | 2 | 0.2561351 | 6.96979 | 56215.157 | 90.03 |
| ^1A2 | 3 | 0.6092886 | 16.57959 | 133723.384 | 0.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2253685 | 6.13259 | 49462.660 | 98.44 |
| ^3A2 | 2 | 0.2437174 | 6.63189 | 53489.796 | 97.69 |
| ^3A2 | 3 | 0.5621207 | 15.29608 | 123371.235 | 0.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7452839421
2 ^1A1 -112.5938753977
3 ^1A1 -112.4086722316
1 ^3A1 -112.8091435095
2 ^3A1 -112.7760521920
3 ^3A1 -112.5047127577
1 ^1B1 -112.7422804288
2 ^1B1 -112.5509779263
3 ^1B1 -112.4354720304
1 ^3B1 -112.8120796858
2 ^3B1 -112.6167285584
3 ^3B1 -112.5014375523
1 ^1B2 -112.7422804288
2 ^1B2 -112.5509779263
3 ^1B2 -112.4354720304
1 ^3B2 -112.8120796858
2 ^3B2 -112.6167285584
3 ^3B2 -112.5014375523
1 ^1A2 -112.7492891185
2 ^1A2 -112.7452837972
3 ^1A2 -112.3921303275
1 ^3A2 -112.7760504404
2 ^3A2 -112.7577014564
3 ^3A2 -112.4392981904
Total SCF energy: -112.6712892359
Total RSTAR energy: -113.0014189033
Total CC3 energy: -113.0242529912
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2618860 | 7.12628 | 57477.328 | 91.71 |
| ^1A1 | 2 | 0.4026357 | 10.95627 | 88368.310 | 87.20 |
| ^1A1 | 3 | 0.5304828 | 14.43517 | 116427.506 | 1.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2030137 | 5.52428 | 44556.366 | 98.48 |
| ^3A1 | 2 | 0.2341305 | 6.37102 | 51385.712 | 97.93 |
| ^3A1 | 3 | 0.4861633 | 13.22918 | 106700.511 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2577542 | 7.01385 | 56570.509 | 93.19 |
| ^1B1 | 2 | 0.4229536 | 11.50915 | 92827.593 | 52.16 |
| ^1B1 | 3 | 0.5348194 | 14.55318 | 117379.290 | 26.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1876453 | 5.10609 | 41183.388 | 98.42 |
| ^3B1 | 2 | 0.3764952 | 10.24495 | 82631.135 | 91.39 |
| ^3B1 | 3 | 0.4396310 | 11.96297 | 96487.851 | 26.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2577542 | 7.01385 | 56570.509 | 93.19 |
| ^1B2 | 2 | 0.4229536 | 11.50915 | 92827.593 | 52.16 |
| ^1B2 | 3 | 0.5348194 | 14.55318 | 117379.290 | 26.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1876453 | 5.10609 | 41183.388 | 98.42 |
| ^3B2 | 2 | 0.3764952 | 10.24495 | 82631.135 | 91.39 |
| ^3B2 | 3 | 0.4396310 | 11.96297 | 96487.851 | 26.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2581144 | 7.02365 | 56649.564 | 90.59 |
| ^1A2 | 2 | 0.2618816 | 7.12616 | 57476.359 | 87.62 |
| ^1A2 | 3 | 0.5304876 | 14.43530 | 116428.573 | 0.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2341243 | 6.37085 | 51384.334 | 97.93 |
| ^3A2 | 2 | 0.2501325 | 6.80645 | 54897.730 | 97.04 |
| ^3A2 | 3 | 0.4801446 | 13.06540 | 105379.553 | 1.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7623670120
2 ^1A1 -112.6216173399
3 ^1A1 -112.4937702340
1 ^3A1 -112.8212392475
2 ^3A1 -112.7901224596
3 ^3A1 -112.5380896888
1 ^1B1 -112.7664987833
2 ^1B1 -112.6012993517
3 ^1B1 -112.4894335877
1 ^3B1 -112.8366076677
2 ^3B1 -112.6477578337
3 ^3B1 -112.5846219888
1 ^1B2 -112.7664987833
2 ^1B2 -112.6012993517
3 ^1B2 -112.4894335877
1 ^3B2 -112.8366076677
2 ^3B2 -112.6477578337
3 ^3B2 -112.5846219888
1 ^1A2 -112.7661385820
2 ^1A2 -112.7623714260
3 ^1A2 -112.4937653729
1 ^3A2 -112.7901287371
2 ^3A2 -112.7741205265
3 ^3A2 -112.5441084150
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1800.138 237.929
Date and time (Linux) : Wed Oct 9 14:40:57 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 minutes 0 seconds
Total wall time used in DALTON: 3 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 14:40:57 2019
Host name : nazare072.cluster
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