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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 14:36:50 2019
Host name : nazare063.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 1.500
*******************************************************************
*********** 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 0.64297391 Isotope 1
6 : 0.00000000 0.00000000 -0.85702609 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 -0.8570260885
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.319851 0.000000 1.000000 0.000000
IC 4.319851 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 116989.90 MHz ( 3.902363 cm-1)
@ Nuclear repulsion energy : 32.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00163476 0.00415515 0.01386008
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
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
-0.060011
Huckel EWMO eigenvalues for symmetry : 2
-0.799432 -0.223668
Huckel EWMO eigenvalues for symmetry : 3
-0.799432 -0.223668
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:50 2019
Host name : nazare063.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 -111.486395668 3.60D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.984397
@ MULPOP C -0.15; O 0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.099080921 1.01D+00 -6.13D-01 5 1 1 0
Virial theorem: -V/T = 1.952153
@ MULPOP C -0.07; O 0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.135476916 2.13D-01 -3.64D-02 5 1 1 0
Virial theorem: -V/T = 1.964576
@ MULPOP C -0.27; O 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.138554576 7.47D-02 -3.08D-03 5 1 1 0
Virial theorem: -V/T = 1.963814
@ MULPOP C -0.24; O 0.24;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.138868769 1.23D-02 -3.14D-04 5 1 1 0
Virial theorem: -V/T = 1.964274
@ MULPOP C -0.27; O 0.27;
-----------------------------------------------------------------------------
@ 6 -112.138880957 1.25D-03 -1.22D-05 5 1 1 0
Virial theorem: -V/T = 1.964208
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 7 -112.138881098 1.36D-04 -1.41D-07 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 8 -112.138881099 1.25D-05 -1.38D-09 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 9 -112.138881099 1.69D-06 -1.33D-11 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 10 -112.138881099 2.86D-07 -2.84D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.138881099106 2.86D-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 -20.65608628 -11.27117848 -1.73266514 -0.81942691 -0.49196228
0.39446952 0.64852468 1.00972439 1.34351768 1.59274442
2.02504523 2.79730082 3.06657271 3.51801693 4.74107739
6.46946160
2 B1 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022
3.81821149
3 B2 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022
3.81821149
4 A2 1.34351768 3.06657271
E(LUMO) : 0.29805798 au (symmetry 2)
- E(HOMO) : -0.49196228 au (symmetry 1)
------------------------------------------
gap : 0.79002026 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.138881099106
@ Nuclear repulsion: 32.000000000000
@ Electronic energy: -144.138881099106
@ Final gradient norm: 0.000000286224
Date and time (Linux) : Wed Oct 9 14:36:50 2019
Host name : nazare063.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 -0.0016 0.9996 -0.0876 -0.0429 -0.0019 0.0303 -0.1808
2 C :s -0.0064 0.0129 0.4858 0.3058 0.6095 0.0394 -1.0125
3 C :s 0.0039 -0.0007 -0.2123 -0.2037 0.2917 2.1178 2.4292
4 C :pz -0.0030 0.0125 0.4461 0.3189 -0.6439 0.1409 0.9502
5 C :pz 0.0018 -0.0044 -0.1862 -0.1612 0.1125 1.6982 -1.0268
6 C :dxx 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501
7 C :dyy 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501
8 C :dzz -0.0001 0.0018 0.0476 0.0277 -0.0298 -0.0071 -0.1889
9 O :s 1.0020 -0.0060 -0.0385 -0.0098 0.0100 0.0743 0.0663
10 O :s 0.0125 0.0060 0.8037 -0.4120 -0.1781 -0.1437 0.1939
11 O :s -0.0055 -0.0113 -0.3330 -0.2497 0.0160 -2.3538 -0.7229
12 O :pz -0.0066 -0.0100 -0.3905 -0.8959 0.1577 -0.0833 -0.2221
13 O :pz 0.0033 0.0074 0.2106 0.1707 -0.0697 0.2716 0.7606
14 O :dxx -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158
15 O :dyy -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158
16 O :dzz 0.0002 0.0021 0.0295 0.0216 -0.0157 0.0012 -0.0491
Orbital 8 9 10 11 12 13 14
1 C :s -0.7900 -0.0000 -0.1647 -0.6135 0.0371 0.0000 0.5046
2 C :s -3.0168 -0.0000 -0.6550 -2.4453 -1.7643 -0.0000 0.7453
3 C :s 1.7357 0.0000 1.7857 -0.5325 0.0427 -0.0000 0.0400
4 C :pz -0.0893 -0.0000 -0.2790 -0.6380 0.7564 0.0000 -0.9929
5 C :pz -0.0678 -0.0000 1.2133 -0.7565 0.0929 -0.0000 0.5564
6 C :dxx -0.0582 -0.4784 -0.3582 -0.1087 0.8199 0.2291 0.3847
7 C :dyy -0.0582 0.4784 -0.3582 -0.1087 0.8199 -0.2291 0.3847
8 C :dzz -0.1508 0.0000 0.5914 0.1492 1.0993 0.0000 -0.5400
9 O :s 0.0317 -0.0000 0.0444 -0.7740 -0.1589 -0.0000 1.0389
10 O :s 0.2376 -0.0000 0.6378 -2.8087 -0.5264 -0.0000 3.8228
11 O :s 1.0445 0.0000 -2.3460 6.3936 -1.3772 0.0000 -4.3317
12 O :pz 0.7249 -0.0000 -0.0727 -0.6843 -0.1694 0.0000 -0.8198
13 O :pz -2.1317 -0.0000 -0.3563 -0.6714 0.8066 -0.0000 1.6721
14 O :dxx 0.0336 -0.0562 0.0534 -0.0460 -0.0794 -0.5275 0.2747
15 O :dyy 0.0336 0.0562 0.0534 -0.0460 -0.0794 0.5275 0.2747
16 O :dzz -0.0333 -0.0000 0.0252 -0.3055 0.2361 -0.0000 -0.4281
Orbital 15
1 C :s 1.9127
2 C :s 6.4851
3 C :s -2.4753
4 C :pz 3.3814
5 C :pz -1.0776
6 C :dxx -0.2415
7 C :dyy -0.2415
8 C :dzz 0.4195
9 O :s -0.6504
10 O :s -2.7760
11 O :s -2.0701
12 O :pz 1.8852
13 O :pz 0.5303
14 O :dxx 0.4067
15 O :dyy 0.4067
16 O :dzz -0.4785
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865
2 C :px -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780
3 C :dxz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435
4 O :px 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836
5 O :px -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255
6 O :dxz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865
2 C :py -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780
3 C :dyz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435
4 O :py 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836
5 O :py -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255
6 O :dyz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9568 -0.4582
2 O :dxy -0.1124 1.0549
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 14:36:50 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.3846682640886883
Iter. 1: Coupled cluster CC2 energy : -112.3846361437220054
Iter. 2: Coupled cluster CC2 energy : -112.3858611558817842
Iter. 3: Coupled cluster CC2 energy : -112.3860105684230888
Iter. 4: Coupled cluster CC2 energy : -112.3859881996918375
Iter. 5: Coupled cluster CC2 energy : -112.3859882654384847
Iter. 6: Coupled cluster CC2 energy : -112.3859886665378127
Iter. 7: Coupled cluster CC2 energy : -112.3859886270221864
Iter. 8: Coupled cluster CC2 energy : -112.3859886225528442
CC2 energy converged to within 0.10D-07 is -112.385988622553
Final 2-norm of the CC vector function: 6.32836561D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total MP2 energy: -112.3846682641
Total CC2 energy: -112.3859886226
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5746851577 15.6379786267
2 0.7220826764 19.6488691381
3 0.7881548655 21.4467848634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.811303464825855
@@ 1 2 -111.663905946182041
@@ 1 3 -111.597833757003016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1950 %
Double Excitation Contribution : 2.8050 %
||T1||/||T2|| : 5.8865
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 | | 0.980205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.089883 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.037231 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.039596 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058599 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.039596 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9150 %
Double Excitation Contribution : 2.0850 %
||T1||/||T2|| : 6.8529
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 | | 0.682792 |
| 3 3 | 1 1 | 61 | | -0.682792 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.040962 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.040962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3645 %
Double Excitation Contribution : 2.6355 %
||T1||/||T2|| : 6.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.649112 |
| 1 1 | 2 5 | 46 | | 0.556026 |
| 2 2 | 1 1 | 56 | | -0.326179 |
| 3 3 | 1 1 | 61 | | -0.326179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.036256 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045368 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.034768 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045368 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.034768 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.033884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5469685199 14.8837705452
2 0.6485479829 17.6478883403
3 0.6795141599 18.4905208808
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.839020102671768
@@ 1 2 -111.737440639689240
@@ 1 3 -111.706474462665270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2690 %
Double Excitation Contribution (+/-): 0.1852 % / 0.5458 %
||T1||/||T2|| : 11.6529
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 | | 0.989807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.033142 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.018509 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.018329 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020612 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028586 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.018329 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020612 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4355 %
Double Excitation Contribution (+/-): 0.2150 % / 0.3495 %
||T1||/||T2|| : 13.2725
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 | | 0.650494 |
| 3 3 | 1 1 | 61 | | 0.650494 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.025315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7345 %
Double Excitation Contribution (+/-): 0.0768 % / 0.1887 %
||T1||/||T2|| : 19.3821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.969772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | 0.002342 |
| 1 1 1 1 | 3 2 4 3 | 36 24 | (-) 654 | -0.003002 |
| 1 1 1 1 | 3 2 5 4 | 47 35 | (+) 1116 | -0.003535 |
| 1 1 1 1 | 2 3 5 4 | 46 36 | (-) 1071 | -0.003710 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.007312 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.003444 |
| 1 1 1 1 | 5 1 5 5 | 49 45 | (-) 1221 | -0.004522 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.009586 |
| 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.006115 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.009551 |
| 1 1 1 1 | 7 3 5 5 | 51 47 | (-) 1322 | 0.002076 |
| 2 1 2 1 | 1 2 1 3 | 56 24 | (+) 1564 | 0.003111 |
| 2 1 2 1 | 1 2 1 3 | 56 24 | (-) 1564 | 0.003946 |
| 2 1 2 1 | 3 2 1 3 | 58 24 | (+) 1677 | 0.002797 |
| 2 1 2 1 | 3 2 1 3 | 58 24 | (-) 1677 | 0.003862 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.002499 |
| 2 1 2 1 | 1 2 1 4 | 56 35 | (+) 1575 | 0.002292 |
| 2 1 2 1 | 3 2 1 4 | 58 35 | (-) 1688 | 0.002176 |
| 2 1 2 1 | 1 3 1 4 | 56 36 | (-) 1576 | 0.002602 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.007051 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.002340 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.002407 |
| 2 1 2 1 | 1 2 1 5 | 56 46 | (+) 1586 | -0.004305 |
| 2 1 2 1 | 1 2 1 5 | 56 46 | (-) 1586 | 0.006765 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (+) 1642 | -0.009473 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.009316 |
| 2 1 2 1 | 4 2 1 5 | 59 46 | (+) 1757 | -0.002281 |
| 2 1 2 1 | 1 3 1 5 | 56 47 | (+) 1587 | -0.002920 |
| 2 1 2 1 | 1 3 1 5 | 56 47 | (-) 1587 | -0.004975 |
| 2 1 2 1 | 2 3 1 5 | 57 47 | (+) 1643 | 0.003527 |
| 2 1 2 1 | 2 3 1 5 | 57 47 | (-) 1643 | 0.002792 |
| 2 1 2 1 | 3 3 1 5 | 58 47 | (+) 1700 | -0.002430 |
| 2 1 2 1 | 3 3 1 5 | 58 47 | (-) 1700 | -0.002244 |
| 2 1 2 1 | 2 4 1 5 | 57 48 | (+) 1644 | -0.003267 |
| 2 1 2 1 | 2 7 1 5 | 57 51 | (+) 1647 | 0.004039 |
| 2 1 2 1 | 2 7 1 5 | 57 51 | (-) 1647 | 0.005359 |
| 3 1 3 1 | 1 2 1 3 | 61 24 | (+) 1854 | 0.003111 |
| 3 1 3 1 | 1 2 1 3 | 61 24 | (-) 1854 | 0.003946 |
| 3 1 3 1 | 3 2 1 3 | 63 24 | (+) 1977 | 0.002797 |
| 3 1 3 1 | 3 2 1 3 | 63 24 | (-) 1977 | 0.003862 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.002499 |
| 3 1 3 1 | 1 2 1 4 | 61 35 | (+) 1865 | 0.002292 |
| 3 1 3 1 | 3 2 1 4 | 63 35 | (-) 1988 | 0.002176 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | (-) 1866 | 0.002602 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.007051 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.002340 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.002407 |
| 3 1 3 1 | 1 2 1 5 | 61 46 | (+) 1876 | -0.004305 |
| 3 1 3 1 | 1 2 1 5 | 61 46 | (-) 1876 | 0.006765 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (+) 1937 | -0.009473 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.009316 |
| 3 1 3 1 | 4 2 1 5 | 64 46 | (+) 2062 | -0.002281 |
| 3 1 3 1 | 1 3 1 5 | 61 47 | (+) 1877 | -0.002920 |
| 3 1 3 1 | 1 3 1 5 | 61 47 | (-) 1877 | -0.004975 |
| 3 1 3 1 | 2 3 1 5 | 62 47 | (+) 1938 | 0.003527 |
| 3 1 3 1 | 2 3 1 5 | 62 47 | (-) 1938 | 0.002792 |
| 3 1 3 1 | 3 3 1 5 | 63 47 | (+) 2000 | -0.002430 |
| 3 1 3 1 | 3 3 1 5 | 63 47 | (-) 2000 | -0.002244 |
| 3 1 3 1 | 2 4 1 5 | 62 48 | (+) 1939 | 0.003267 |
| 3 1 3 1 | 2 7 1 5 | 62 51 | (+) 1942 | 0.004039 |
| 3 1 3 1 | 2 7 1 5 | 62 51 | (-) 1942 | 0.005359 |
| 2 2 2 2 | 3 1 1 1 | 58 56 | (-) 1709 | 0.003625 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.006181 |
| 3 2 3 2 | 3 1 1 1 | 63 56 | (-) 2009 | 0.003107 |
| 3 2 3 2 | 1 3 1 1 | 61 58 | (-) 1888 | -0.003107 |
| 3 3 3 3 | 3 1 1 1 | 63 61 | (-) 2014 | 0.003625 |
| 2 2 1 1 | 2 1 5 4 | 22 16 | (+) 2392 | 0.003039 |
| 2 2 1 1 | 2 2 5 4 | 22 17 | (-) 2393 | 0.003021 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.008763 |
| 2 2 1 1 | 3 1 5 5 | 23 21 | (-) 2419 | 0.005232 |
| 2 2 1 1 | 4 2 5 5 | 24 22 | (-) 2443 | 0.002391 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.009125 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.007082 |
| 1 2 2 1 | 4 2 1 5 | 29 22 | (-) 2573 | 0.004619 |
| 1 2 2 1 | 2 3 1 5 | 27 23 | (-) 2519 | -0.004190 |
| 1 2 2 1 | 4 3 1 5 | 29 23 | (-) 2574 | -0.002078 |
| 1 2 2 1 | 2 4 1 5 | 27 24 | (-) 2520 | -0.003127 |
| 4 2 3 1 | 1 2 1 5 | 37 22 | (+) 2833 | 0.003267 |
| 4 2 3 1 | 1 2 1 5 | 37 22 | (-) 2833 | 0.004619 |
| 4 2 3 1 | 1 3 1 5 | 37 23 | (-) 2834 | -0.002078 |
| 1 1 2 2 | 4 2 1 1 | 29 27 | (-) 2578 | 0.002665 |
| 1 1 2 2 | 5 2 1 1 | 30 27 | (-) 2607 | 0.002204 |
| 4 1 3 2 | 1 2 1 1 | 37 27 | (-) 2838 | 0.002665 |
| 3 3 1 1 | 2 1 5 4 | 22 16 | (+) 3133 | 0.003039 |
| 3 3 1 1 | 2 2 5 4 | 22 17 | (-) 3134 | 0.003021 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.008763 |
| 3 3 1 1 | 3 1 5 5 | 23 21 | (-) 3160 | 0.005232 |
| 3 3 1 1 | 4 2 5 5 | 24 22 | (-) 3184 | 0.002391 |
| 4 3 2 1 | 1 2 1 5 | 26 22 | (+) 3233 | 0.003267 |
| 4 3 2 1 | 1 2 1 5 | 26 22 | (-) 3233 | 0.004619 |
| 4 3 2 1 | 1 3 1 5 | 26 23 | (-) 3234 | -0.002078 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.009125 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.007082 |
| 1 3 3 1 | 4 2 1 5 | 31 22 | (-) 3373 | -0.004619 |
| 1 3 3 1 | 2 3 1 5 | 29 23 | (-) 3315 | -0.004190 |
| 1 3 3 1 | 4 3 1 5 | 31 23 | (-) 3374 | 0.002078 |
| 1 3 3 1 | 2 4 1 5 | 29 24 | (-) 3316 | -0.003127 |
| 1 4 3 2 | 2 1 1 1 | 29 26 | (-) 3318 | -0.002665 |
| 1 1 3 3 | 4 2 1 1 | 31 29 | (-) 3380 | -0.002665 |
| 1 1 3 3 | 5 2 1 1 | 32 29 | (-) 3411 | 0.002204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.002061
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4649057644 12.6507293758
2 0.6887386402 18.7415317592
3 0.7734876253 21.0476689528
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.921082858178565
@@ 2 2 -111.697249982334199
@@ 2 3 -111.612500997286475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3510 %
Double Excitation Contribution : 2.6490 %
||T1||/||T2|| : 6.0621
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 | | 0.972948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.038490 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.069625 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036380 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.033329 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.050448 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041442 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.035323 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.039895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
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 | | 0.955564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.042510 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.095703 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | 0.042392 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.079225 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | 0.041616 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1580 %
Double Excitation Contribution : 1.8420 %
||T1||/||T2|| : 7.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.978826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.076024 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031362 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.033091 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027144
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666724118 9.9776638763
2 0.6466528009 17.5963178162
3 0.7282190697 19.8158488941
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.019316210765908
@@ 2 2 -111.739335821634427
@@ 2 3 -111.657769552870576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5488 %
Double Excitation Contribution (+/-): 0.1031 % / 0.3481 %
||T1||/||T2|| : 14.8539
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 | | 0.968786 |
| 2 1 | 2 5 | 22 | | -0.208229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022019 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015998 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.016585 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.017603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.3530 % / 0.8051 %
||T1||/||T2|| : 9.2387
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 | | 0.958308 |
| 2 1 | 2 4 | 17 | | -0.226476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.024401 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032257 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.030504 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5970 %
Double Excitation Contribution (+/-): 0.1032 % / 0.2998 %
||T1||/||T2|| : 15.7213
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 | | 0.211869 |
| 2 1 | 2 5 | 22 | | 0.965010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013727 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.014575 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013737 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.012842 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.013364 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016034 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012696
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4649057644 12.6507293758
2 0.6887386402 18.7415317592
3 0.7734876253 21.0476689528
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.921082858178579
@@ 3 2 -111.697249982334213
@@ 3 3 -111.612500997286475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3510 %
Double Excitation Contribution : 2.6490 %
||T1||/||T2|| : 6.0621
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 | | 0.972948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.038490 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.069625 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.036380 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.033329 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.035323 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.039895 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.050448 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.041442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197333
Printed all double excitations greater than 0.032552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1532 %
Double Excitation Contribution : 3.8468 %
||T1||/||T2|| : 4.9996
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 | | 0.955564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.042510 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.079225 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | 0.041616 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.095703 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | 0.042392 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1580 %
Double Excitation Contribution : 1.8420 %
||T1||/||T2|| : 7.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.978826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.076024 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.031362 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.033091 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027144
*******************************************************************************
--------------------------
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. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666724118 9.9776638763
2 0.6466528009 17.5963178162
3 0.7282190697 19.8158488941
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.019316210765908
@@ 3 2 -111.739335821634427
@@ 3 3 -111.657769552870576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5488 %
Double Excitation Contribution (+/-): 0.1031 % / 0.3481 %
||T1||/||T2|| : 14.8539
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 | | 0.968786 |
| 3 1 | 2 5 | 22 | | -0.208229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022019 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.016585 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017603 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.3530 % / 0.8051 %
||T1||/||T2|| : 9.2387
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 | | 0.958308 |
| 3 1 | 2 4 | 17 | | -0.226476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.024401 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038068 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032257 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.030504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5970 %
Double Excitation Contribution (+/-): 0.1032 % / 0.2998 %
||T1||/||T2|| : 15.7213
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 | | 0.211869 |
| 3 1 | 2 5 | 22 | | 0.965010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013727 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.014575 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.013737 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.013364 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.012842 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016034 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012696
*******************************************************************************
--------------------------
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 0.7152493843 19.4629258011
2 0.7220830573 19.6488795041
3 1.0610696852 28.8731748777
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.670739238290139
@@ 4 2 -111.663905565238792
@@ 4 3 -111.324918937347604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution : 2.1668 %
||T1||/||T2|| : 6.7194
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 | | -0.678880 |
| 3 2 | 1 1 | 11 | | 0.678889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.036342 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036342 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.036341 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.036341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4045 %
Double Excitation Contribution : 2.5955 %
||T1||/||T2|| : 6.1260
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 | | 0.681022 |
| 3 2 | 1 1 | 11 | | 0.680996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.043456 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.042943 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.038767 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.038770 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.042945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0301 %
Double Excitation Contribution : 2.9699 %
||T1||/||T2|| : 5.7158
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 | | 0.684278 |
| 3 2 | 2 1 | 12 | | 0.684246 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.041818 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.038649 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.038650 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.041820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034467
*******************************************************************************
--------------------------
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 0.6846074522 18.6291164156
2 0.7134854777 19.4149274615
3 1.0400186995 28.3003484164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.701381170325746
@@ 4 2 -111.672503144869140
@@ 4 3 -111.345969923097115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3709 %
Double Excitation Contribution (+/-): 0.1660 % / 0.4631 %
||T1||/||T2|| : 12.5677
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 | | 0.676986 |
| 3 2 | 1 1 | 11 | | 0.676987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016694 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1953 %
Double Excitation Contribution (+/-): 0.1950 % / 0.6097 %
||T1||/||T2|| : 11.1030
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 | | 0.683277 |
| 3 2 | 1 1 | 11 | | -0.683272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.021298 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.020367 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1713 %
Double Excitation Contribution (+/-): 0.1790 % / 0.6497 %
||T1||/||T2|| : 10.9392
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 | | 0.684462 |
| 3 2 | 2 1 | 12 | | 0.684435 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.019540 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.019538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018207
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 : -112.3859886225528442
Iter. 1: Coupled cluster CCSD energy : -112.3938481610078668
Iter. 2: Coupled cluster CCSD energy : -112.3982023413908138
Iter. 3: Coupled cluster CCSD energy : -112.3981396424027821
Iter. 4: Coupled cluster CCSD energy : -112.3981647482201822
Iter. 5: Coupled cluster CCSD energy : -112.3981686768285613
Iter. 6: Coupled cluster CCSD energy : -112.3981679700192160
Iter. 7: Coupled cluster CCSD energy : -112.3981681576331511
Iter. 8: Coupled cluster CCSD energy : -112.3981681610084848
CCSD energy converged to within 0.10D-07 is -112.398168161008
Final 2-norm of the CC vector function: 1.08657647D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3859886226
Total CCSD energy: -112.3981681610
+--------------------------------------------+
! 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 0.5699052181 15.5079098535
2 0.7127944474 19.3961235721
3 0.7850730223 21.3629236421
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.828262942889808
@@ 1 2 -111.685373713564545
@@ 1 3 -111.613095138731140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4056 %
Double Excitation Contribution : 4.5944 %
||T1||/||T2|| : 4.5569
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 | | 0.971129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.115362 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.049065 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.049783 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072727 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.049783 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7610 %
Double Excitation Contribution : 4.2390 %
||T1||/||T2|| : 4.7529
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 | | 0.673709 |
| 3 3 | 1 1 | 61 | | -0.673709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.048196 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.048196 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.067537 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.048813 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.067537 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.048813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0192 %
Double Excitation Contribution : 3.9808 %
||T1||/||T2|| : 4.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.596716 |
| 1 1 | 2 5 | 46 | | 0.607091 |
| 2 2 | 1 1 | 56 | | -0.315814 |
| 3 3 | 1 1 | 61 | | -0.315814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.049008 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.040220 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.040220 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.062426 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.062426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039904
--------------------------
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 0.5438681841 14.7994061185
2 0.6434080337 17.5080232094
3 0.6804011278 18.5146565052
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.854299976858528
@@ 1 2 -111.754760127286701
@@ 1 3 -111.717767033219431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8849 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9382 %
||T1||/||T2|| : 9.4170
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 | | 0.988607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.044207 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022011 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.024505 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036557 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.024505 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2706 %
Double Excitation Contribution (+/-): 0.2308 % / 0.4985 %
||T1||/||T2|| : 11.6665
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 | | 0.651073 |
| 3 3 | 1 1 | 61 | | 0.651073 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5176 %
Double Excitation Contribution (+/-): 0.0929 % / 0.3895 %
||T1||/||T2|| : 14.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.972513 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.015098 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.018278 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.013901 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.015098 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.018278 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.013901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013891
*******************************************************************************
--------------------------
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 0.4595576673 12.5052002507
2 0.6897541083 18.7691640525
3 0.7679764827 20.8977031355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.938610493737841
@@ 2 2 -111.708414052665944
@@ 2 3 -111.630191678290288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.964184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045764 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.096348 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.046618 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.044481 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.077696 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052938 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.044960 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.048642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1934 %
Double Excitation Contribution : 4.8066 %
||T1||/||T2|| : 4.4503
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 | | 0.948600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.106638 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.078283 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9026 %
Double Excitation Contribution : 4.0974 %
||T1||/||T2|| : 4.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.967416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.131892 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.050449 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046984 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.045097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040484
*******************************************************************************
--------------------------
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 0.3666990620 9.9783890666
2 0.6474080070 17.6168680202
3 0.7240695503 19.7029347287
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.031469098968216
@@ 2 2 -111.750760153967789
@@ 2 3 -111.674098610681298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3067 %
Double Excitation Contribution (+/-): 0.1008 % / 0.5926 %
||T1||/||T2|| : 11.9678
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 | | 0.968261 |
| 2 1 | 2 5 | 22 | | -0.204970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031325 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017560 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018361 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024079 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.023239 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.017410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2955 % / 0.9778 %
||T1||/||T2|| : 8.8055
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 | | 0.954358 |
| 2 1 | 2 4 | 17 | | -0.237586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.025298 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030443 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027351 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.040065 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1547 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7082 %
||T1||/||T2|| : 10.8305
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 | | 0.206498 |
| 2 1 | 2 5 | 22 | | 0.964866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022301 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025156 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.019989 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.018674 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020050 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.019227 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.037083 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.019923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018388
*******************************************************************************
--------------------------
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 0.4595576673 12.5052002507
2 0.6897541083 18.7691640525
3 0.7679764827 20.8977031355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.938610493737826
@@ 3 2 -111.708414052665944
@@ 3 3 -111.630191678290288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4104 %
Double Excitation Contribution : 4.5896 %
||T1||/||T2|| : 4.5594
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 | | 0.964184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045764 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.096348 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.046618 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.044481 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.044960 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.048642 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.077696 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.052938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1934 %
Double Excitation Contribution : 4.8066 %
||T1||/||T2|| : 4.4503
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 | | 0.948600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.078283 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.106638 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9026 %
Double Excitation Contribution : 4.0974 %
||T1||/||T2|| : 4.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.967416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.131892 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.050449 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.046984 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.045097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040484
*******************************************************************************
--------------------------
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 0.3666990620 9.9783890666
2 0.6474080070 17.6168680202
3 0.7240695503 19.7029347287
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.031469098968202
@@ 3 2 -111.750760153967789
@@ 3 3 -111.674098610681312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3067 %
Double Excitation Contribution (+/-): 0.1008 % / 0.5926 %
||T1||/||T2|| : 11.9678
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 | | 0.968261 |
| 3 1 | 2 5 | 22 | | -0.204970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.031325 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.017560 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024079 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.023239 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.018361 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.017410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2955 % / 0.9778 %
||T1||/||T2|| : 8.8055
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 | | 0.954358 |
| 3 1 | 2 4 | 17 | | -0.237586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.025298 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.040065 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030443 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023322 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1547 %
Double Excitation Contribution (+/-): 0.1371 % / 0.7082 %
||T1||/||T2|| : 10.8305
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 | | 0.206498 |
| 3 1 | 2 5 | 22 | | 0.964866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.022301 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025156 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.019989 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020050 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.018674 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.019227 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.037083 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.019923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018388
*******************************************************************************
--------------------------
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 0.7120637700 19.3762408271
2 0.7127940963 19.3961140180
3 1.0453591728 28.4456700878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.686104391021615
@@ 4 2 -111.685374064671549
@@ 4 3 -111.352808988231388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9975 %
Double Excitation Contribution : 3.0025 %
||T1||/||T2|| : 5.6838
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 | | -0.675198 |
| 3 2 | 1 1 | 11 | | 0.675198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041159 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041159 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041159 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196975
Printed all double excitations greater than 0.034656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3403 %
Double Excitation Contribution : 5.6597 %
||T1||/||T2|| : 4.0828
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 | | 0.668693 |
| 3 2 | 1 1 | 11 | | 0.668693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.134072 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.048448 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.048448 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.051547 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.051547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194258
Printed all double excitations greater than 0.047580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5949 %
Double Excitation Contribution : 54.4051 %
||T1||/||T2|| : 0.9155
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 | | 0.160803 |
| 2 3 | 2 1 | 17 | | 0.435006 |
| 3 2 | 1 1 | 11 | | 0.160801 |
| 3 2 | 2 1 | 12 | | 0.434995 |
| 4 1 | 1 5 | 9 | | 0.158630 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.619722 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.219805 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.219803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.135048
Printed all double excitations greater than 0.147520
*******************************************************************************
--------------------------
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 0.6810628668 18.5326633402
2 0.7031631953 19.1340438694
3 1.0223487099 27.8195235421
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.717105294186027
@@ 4 2 -111.695004965714986
@@ 4 3 -111.375819451092511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1958 %
Double Excitation Contribution (+/-): 0.1534 % / 0.6508 %
||T1||/||T2|| : 11.1063
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 | | 0.675614 |
| 3 2 | 1 1 | 11 | | 0.675613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.019713 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3353 %
Double Excitation Contribution (+/-): 0.1818 % / 1.4830 %
||T1||/||T2|| : 7.6857
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 | | 0.678950 |
| 3 2 | 1 1 | 11 | | -0.678947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.071911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0009 %
Double Excitation Contribution (+/-): 4.1939 % / 87.8052 %
||T1||/||T2|| : 0.2949
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 | | 0.170417 |
| 2 3 | 2 1 | 17 | | -0.098362 |
| 3 2 | 1 1 | 11 | | -0.170435 |
| 3 2 | 2 1 | 12 | | 0.098275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.807674 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.227354 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.227358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.056572
Printed all double excitations greater than 0.191832
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 : -112.3981681610084848
Iter. 1: Coupled cluster CC3 energy : -112.4032312679751442
Iter. 2: Coupled cluster CC3 energy : -112.4033146002435615
Iter. 3: Coupled cluster CC3 energy : -112.4034517990110231
Iter. 4: Coupled cluster CC3 energy : -112.4034646006170703
Iter. 5: Coupled cluster CC3 energy : -112.4034628786947678
Iter. 6: Coupled cluster CC3 energy : -112.4034630009544600
Iter. 7: Coupled cluster CC3 energy : -112.4034629870669022
Iter. 8: Coupled cluster CC3 energy : -112.4034629871698598
CC3 energy converged to within 0.10D-07 is -112.403462987170
Final 2-norm of the CC vector function: 3.46126754D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3981681610
Total CC3 energy: -112.4034629872
+--------------------------------------------+
! 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= 0.785073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686406962 15.4735004629
2 0.7102880407 19.3279207748
3 0.7846929139 21.3525803669
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.834822290926340
@@ 1 2 -111.693174946487034
@@ 1 3 -111.618770073272714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7232 %
Double Excitation Contribution : 5.2768 %
||T1||/||T2|| : 4.2368
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 | | 0.967713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122409 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050128 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055111 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078156 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055111 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6544 %
Double Excitation Contribution : 5.3456 %
||T1||/||T2|| : 4.2080
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 | | 0.669761 |
| 3 3 | 1 1 | 61 | | -0.669761 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053024 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053024 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085645 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057006 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085645 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194581
Printed all double excitations greater than 0.046241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2676 %
Double Excitation Contribution : 4.7324 %
||T1||/||T2|| : 4.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.563933 |
| 1 1 | 2 5 | 46 | | 0.627874 |
| 2 2 | 1 1 | 56 | | -0.319114 |
| 3 3 | 1 1 | 61 | | -0.319114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.052277 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045678 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045678 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.071624 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.071624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
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= 0.784693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568641 15.473507
2 0.710288 19.327927
3 0.784693 21.352576
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.618770229113366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7232 %
Double Excitation Contribution : 5.2768 %
||T1||/||T2|| : 4.2368
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 | | 0.967713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122409 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050128 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055111 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078156 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055111 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6544 %
Double Excitation Contribution : 5.3456 %
||T1||/||T2|| : 4.2080
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 | | 0.669761 |
| 3 3 | 1 1 | 61 | | -0.669761 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.053024 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.053024 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085645 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057006 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085645 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.057006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194581
Printed all double excitations greater than 0.046241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2676 %
Double Excitation Contribution : 4.7324 %
||T1||/||T2|| : 4.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.563933 |
| 1 1 | 2 5 | 46 | | 0.627874 |
| 2 2 | 1 1 | 56 | | -0.319114 |
| 3 3 | 1 1 | 61 | | -0.319114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.052277 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045678 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045678 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.071624 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.071624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043508
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= 0.710288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568714 15.475487
2 0.710396 19.330851
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= 0.710396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568714 15.475485
2 0.710396 19.330850
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.693067315997112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7386 %
Double Excitation Contribution : 5.2614 %
||T1||/||T2|| : 4.2434
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 | | 0.967792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122219 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050117 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.055012 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.078043 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.055012 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.078043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194668
Printed all double excitations greater than 0.045875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6880 %
Double Excitation Contribution : 5.3120 %
||T1||/||T2|| : 4.2220
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 | | 0.669883 |
| 3 3 | 1 1 | 61 | | -0.669883 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.052892 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.052892 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085086 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.056787 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.085086 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.056787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194615
Printed all double excitations greater than 0.046096
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568843 15.479000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568843 15.478998
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.834620263485078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7662 %
Double Excitation Contribution : 5.2338 %
||T1||/||T2|| : 4.2552
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 | | 0.967933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.121891 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.050093 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.054829 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.077842 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.054829 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.077842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045755
--------------------------
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= 0.680401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427783694 14.7697507517
2 0.6442226030 17.5301887668
3 0.6798584481 18.4998894395
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.860684617728836
@@ 1 2 -111.759240384176664
@@ 1 3 -111.723604539073563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1987 % / 1.0721 %
||T1||/||T2|| : 8.8144
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 | | 0.988010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046464 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023218 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027075 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039092 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027075 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1781 %
Double Excitation Contribution (+/-): 0.2727 % / 0.5492 %
||T1||/||T2|| : 10.9848
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 | | 0.653558 |
| 3 3 | 1 1 | 61 | | 0.653558 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4535 %
Double Excitation Contribution (+/-): 0.1074 % / 0.4391 %
||T1||/||T2|| : 13.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.971750 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016176 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.020017 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.014899 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016176 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.020017 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.014899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014785
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= 0.679858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542778 14.769753
2 0.644222 17.530180
3 0.679859 18.499892
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.723604434458679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1987 % / 1.0721 %
||T1||/||T2|| : 8.8144
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 | | 0.988010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046464 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023218 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027075 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039092 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027075 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1781 %
Double Excitation Contribution (+/-): 0.2727 % / 0.5492 %
||T1||/||T2|| : 10.9848
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 | | 0.653558 |
| 3 3 | 1 1 | 61 | | 0.653558 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4535 %
Double Excitation Contribution (+/-): 0.1074 % / 0.4391 %
||T1||/||T2|| : 13.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | -0.971750 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.016176 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | -0.020017 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.014899 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.016176 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | -0.020017 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.014899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014785
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= 0.644222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542810 14.770600
2 0.644223 17.530211
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.759239575632520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7305 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0710 %
||T1||/||T2|| : 8.8190
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 | | 0.988015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046440 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023204 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027057 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039071 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027057 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1790 %
Double Excitation Contribution (+/-): 0.2723 % / 0.5487 %
||T1||/||T2|| : 10.9909
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 | | 0.653562 |
| 3 3 | 1 1 | 61 | | 0.653562 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542898 14.773003
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.860565103674844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7344 %
Double Excitation Contribution (+/-): 0.1979 % / 1.0677 %
||T1||/||T2|| : 8.8325
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 | | 0.988035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046368 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.023168 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027007 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.039011 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027007 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.039011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022500
*******************************************************************************
--------------------------
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= 0.767976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581653027 12.4673120838
2 0.6904246557 18.7874105748
3 0.7656262990 20.8337513828
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.945297684457401
@@ 2 2 -111.713038331451941
@@ 2 3 -111.637836688191172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8231 %
Double Excitation Contribution : 5.1769 %
||T1||/||T2|| : 4.2798
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 | | 0.961496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048297 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085448 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057039 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049767 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9478 %
Double Excitation Contribution : 6.0522 %
||T1||/||T2|| : 3.9399
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 | | 0.942099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.125335 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2492 %
Double Excitation Contribution : 4.7508 %
||T1||/||T2|| : 4.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.964520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
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= 0.765626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458168 12.467374
2 0.690422 18.787347
3 0.765629 20.833825
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.637833967437714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8231 %
Double Excitation Contribution : 5.1769 %
||T1||/||T2|| : 4.2798
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 | | 0.961495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048296 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085448 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.057039 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049767 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9478 %
Double Excitation Contribution : 6.0522 %
||T1||/||T2|| : 3.9399
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 | | 0.942098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.125335 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2492 %
Double Excitation Contribution : 4.7508 %
||T1||/||T2|| : 4.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.964521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
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= 0.690422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458247 12.469522
2 0.690401 18.786758
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.713062310149638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8356 %
Double Excitation Contribution : 5.1644 %
||T1||/||T2|| : 4.2853
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 | | 0.961556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052655 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100570 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048269 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045759 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.085316 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.056965 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049682 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9817 %
Double Excitation Contribution : 6.0183 %
||T1||/||T2|| : 3.9517
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 | | 0.942273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050065 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.124835 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.093872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193888
Printed all double excitations greater than 0.049064
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458470 12.475614
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458470 12.475609
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.944992774960497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8711 %
Double Excitation Contribution : 5.1289 %
||T1||/||T2|| : 4.3008
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 | | 0.961726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052103 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100305 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048194 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045701 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.084902 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.056749 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049437 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194804
Printed all double excitations greater than 0.045294
*******************************************************************************
--------------------------
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= 0.724070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3657978587 9.9538660750
2 0.6486530110 17.6507463016
3 0.7220787522 19.6487623566
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.037665128516068
@@ 2 2 -111.754809976158768
@@ 2 3 -111.681384234945014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2293 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6604 %
||T1||/||T2|| : 11.3469
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 | | 0.968017 |
| 2 1 | 2 5 | 22 | | -0.204522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019571 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026720 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025096 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2091 %
||T1||/||T2|| : 7.8940
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 | | 0.952258 |
| 2 1 | 2 4 | 17 | | -0.238067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036134 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033335 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8018 %
||T1||/||T2|| : 10.1551
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 | | 0.207775 |
| 2 1 | 2 5 | 22 | | 0.964177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020273 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022016 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020675 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.040184 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
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= 0.722079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365799 9.953900
2 0.648648 17.650611
3 0.722080 19.648800
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.681382854113721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2293 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6604 %
||T1||/||T2|| : 11.3469
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 | | 0.968017 |
| 2 1 | 2 5 | 22 | | -0.204521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019571 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026720 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025096 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2091 %
||T1||/||T2|| : 7.8940
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 | | 0.952258 |
| 2 1 | 2 4 | 17 | | -0.238067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.036134 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033335 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8018 %
||T1||/||T2|| : 10.1551
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 | | 0.207772 |
| 2 1 | 2 5 | 22 | | 0.964177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020273 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.022016 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.020675 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.040184 |
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
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= 0.648648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365870 9.955822
2 0.648615 17.649709
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.754848113291843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2305 %
Double Excitation Contribution (+/-): 0.1102 % / 0.6593 %
||T1||/||T2|| : 11.3561
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 | | 0.968025 |
| 2 1 | 2 5 | 22 | | -0.204514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032635 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018164 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019544 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026687 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025068 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.3683 % / 1.2032 %
||T1||/||T2|| : 7.9142
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 | | 0.952318 |
| 2 1 | 2 4 | 17 | | -0.238016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029613 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.035975 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.033166 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.047663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025072
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366113 9.962453
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366113 9.962449
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.037349701218844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2357 %
Double Excitation Contribution (+/-): 0.1096 % / 0.6546 %
||T1||/||T2|| : 11.3948
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 | | 0.968050 |
| 2 1 | 2 5 | 22 | | -0.204515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032525 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018131 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019458 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.026532 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024951 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.019334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017485
*******************************************************************************
--------------------------
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= 0.767976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4581653027 12.4673120838
2 0.6904246557 18.7874105748
3 0.7656262990 20.8337513828
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.945297684457401
@@ 3 2 -111.713038331451941
@@ 3 3 -111.637836688191172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8231 %
Double Excitation Contribution : 5.1769 %
||T1||/||T2|| : 4.2798
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 | | 0.961496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048297 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049767 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052696 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085448 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9478 %
Double Excitation Contribution : 6.0522 %
||T1||/||T2|| : 3.9399
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 | | 0.942099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094328 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.125335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2492 %
Double Excitation Contribution : 4.7508 %
||T1||/||T2|| : 4.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.964520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
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= 0.765626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458168 12.467374
2 0.690422 18.787347
3 0.765629 20.833825
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.637833967437729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8231 %
Double Excitation Contribution : 5.1769 %
||T1||/||T2|| : 4.2798
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 | | 0.961495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052872 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100676 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048296 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045779 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049767 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052696 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085448 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.057039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194754
Printed all double excitations greater than 0.045506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9478 %
Double Excitation Contribution : 6.0522 %
||T1||/||T2|| : 3.9399
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 | | 0.942098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050284 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094328 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.125335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2492 %
Double Excitation Contribution : 4.7508 %
||T1||/||T2|| : 4.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.964521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.144594 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.054231 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.048112 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043593
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= 0.690422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458247 12.469522
2 0.690401 18.786758
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.713062310149624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8356 %
Double Excitation Contribution : 5.1644 %
||T1||/||T2|| : 4.2853
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 | | 0.961556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052655 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100570 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048269 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045759 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049682 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052616 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.085316 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.056965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9817 %
Double Excitation Contribution : 6.0183 %
||T1||/||T2|| : 3.9517
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 | | 0.942273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.050065 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.093872 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.124835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.193888
Printed all double excitations greater than 0.049064
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458470 12.475614
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458470 12.475609
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.944992774960497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8711 %
Double Excitation Contribution : 5.1289 %
||T1||/||T2|| : 4.3008
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 | | 0.961726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052103 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100305 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.048194 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | 0.045701 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049437 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052395 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.084902 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.056749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194804
Printed all double excitations greater than 0.045294
*******************************************************************************
--------------------------
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= 0.724070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3657978587 9.9538660750
2 0.6486530110 17.6507463016
3 0.7220787522 19.6487623566
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.037665128516053
@@ 3 2 -111.754809976158768
@@ 3 3 -111.681384234945014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2293 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6604 %
||T1||/||T2|| : 11.3469
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 | | 0.968017 |
| 3 1 | 2 5 | 22 | | -0.204522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026720 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025096 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019571 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2091 %
||T1||/||T2|| : 7.8940
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 | | 0.952258 |
| 3 1 | 2 4 | 17 | | -0.238067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047867 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036134 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8018 %
||T1||/||T2|| : 10.1551
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 | | 0.207775 |
| 3 1 | 2 5 | 22 | | 0.964177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022016 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020273 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020675 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.040184 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
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= 0.722079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365799 9.953900
2 0.648648 17.650611
3 0.722080 19.648800
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.681382854113735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2293 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6604 %
||T1||/||T2|| : 11.3469
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 | | 0.968017 |
| 3 1 | 2 5 | 22 | | -0.204521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032661 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018171 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026720 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025096 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019571 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4206 %
Double Excitation Contribution (+/-): 0.3703 % / 1.2091 %
||T1||/||T2|| : 7.8940
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 | | 0.952258 |
| 3 1 | 2 4 | 17 | | -0.238067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029734 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047867 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.036134 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8018 %
||T1||/||T2|| : 10.1551
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 | | 0.207772 |
| 3 1 | 2 5 | 22 | | 0.964177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024359 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025753 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.020509 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.022016 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020273 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.020675 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.040184 |
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.021799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
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= 0.648648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365870 9.955822
2 0.648615 17.649709
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.754848113291828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2305 %
Double Excitation Contribution (+/-): 0.1102 % / 0.6593 %
||T1||/||T2|| : 11.3561
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 | | 0.968025 |
| 3 1 | 2 5 | 22 | | -0.204514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032635 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018164 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026687 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025068 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019544 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.3683 % / 1.2032 %
||T1||/||T2|| : 7.9142
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 | | 0.952318 |
| 3 1 | 2 4 | 17 | | -0.238016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.029613 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.047663 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.035975 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.033166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025072
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366113 9.962453
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366113 9.962449
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.037349701218844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2357 %
Double Excitation Contribution (+/-): 0.1096 % / 0.6546 %
||T1||/||T2|| : 11.3948
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 | | 0.968050 |
| 3 1 | 2 5 | 22 | | -0.204515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.032525 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018131 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.026532 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024951 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019458 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.019334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017485
*******************************************************************************
--------------------------
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= 1.045359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7098583073 19.3162271336
2 0.7113740551 19.3574727303
3 0.9691598838 26.3721819586
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.693604679905462
@@ 4 2 -111.692088932070462
@@ 4 3 -111.434303103384309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4266 %
Double Excitation Contribution : 7.5734 %
||T1||/||T2|| : 3.4934
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 | | 0.661824 |
| 3 2 | 1 1 | 11 | | 0.661824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.173893 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.057242 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.057242 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057437 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192278
Printed all double excitations greater than 0.055040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5182 %
Double Excitation Contribution : 3.4818 %
||T1||/||T2|| : 5.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.673531 |
| 3 2 | 1 1 | 11 | | 0.673531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.047077 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047077 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.047077 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.047077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8733 %
Double Excitation Contribution : 94.1267 %
||T1||/||T2|| : 0.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.131176 |
| 3 2 | 1 1 | 11 | | 0.131176 |
| 4 1 | 1 5 | 9 | | 0.150197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.865891 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.228830 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.228830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.048470
Printed all double excitations greater than 0.194038
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= 0.969160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709994 19.319933
2 0.711408 19.358400
3 0.971124 26.425639
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= 0.971124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709992 19.319853
2 0.711408 19.358389
3 0.971075 26.424301
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.432387766607704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4937 %
Double Excitation Contribution : 7.5063 %
||T1||/||T2|| : 3.5103
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 | | 0.662069 |
| 3 2 | 1 1 | 11 | | 0.662069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.172526 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056984 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056984 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057254 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5309 %
Double Excitation Contribution : 3.4691 %
||T1||/||T2|| : 5.2750
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 | | -0.673583 |
| 3 2 | 1 1 | 11 | | 0.673583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.046914 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.046914 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046914 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8348 %
Double Excitation Contribution : 94.1652 %
||T1||/||T2|| : 0.2489
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 | | 0.129992 |
| 3 2 | 1 1 | 11 | | 0.129992 |
| 4 1 | 1 5 | 9 | | 0.151140 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.865647 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.229853 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.229853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.048310
Printed all double excitations greater than 0.194078
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= 0.711408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710393 19.330788
2 0.711521 19.361471
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= 0.711521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710393 19.330784
2 0.711521 19.361470
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.691942032733721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6937 %
Double Excitation Contribution : 7.3063 %
||T1||/||T2|| : 3.5619
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 | | 0.662790 |
| 3 2 | 1 1 | 11 | | 0.662790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.168390 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056185 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056185 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056709 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5704 %
Double Excitation Contribution : 3.4296 %
||T1||/||T2|| : 5.3064
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 | | -0.673729 |
| 3 2 | 1 1 | 11 | | 0.673729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.046410 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.046410 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046410 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196541
Printed all double excitations greater than 0.037038
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710395 19.330821
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.693068377110563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6937 %
Double Excitation Contribution : 7.3063 %
||T1||/||T2|| : 3.5619
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 | | 0.662790 |
| 3 2 | 1 1 | 11 | | 0.662790 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.168390 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.056185 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.056185 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056709 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.056709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054060
*******************************************************************************
--------------------------
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= 1.022349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6812331604 18.5372972651
2 0.6998446195 19.0437408290
3 0.9407997970 25.6004647406
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.722229826736012
@@ 4 2 -111.703618367649554
@@ 4 3 -111.462663190177977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0738 %
Double Excitation Contribution (+/-): 0.1759 % / 0.7503 %
||T1||/||T2|| : 10.3425
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 | | 0.675307 |
| 3 2 | 1 1 | 11 | | 0.675307 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022493 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6899 %
Double Excitation Contribution (+/-): 0.2131 % / 2.0969 %
||T1||/||T2|| : 6.5030
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 | | 0.676745 |
| 3 2 | 1 1 | 11 | | -0.676745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.096214 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030683 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6283 %
Double Excitation Contribution (+/-): 4.9268 % / 82.4449 %
||T1||/||T2|| : 0.3802
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 | | 0.235931 |
| 2 3 | 2 1 | 17 | | -0.077662 |
| 3 2 | 1 1 | 11 | | -0.235931 |
| 3 2 | 2 1 | 12 | | 0.077662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.219260 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187607 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.219260 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.772798 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.196970 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.196970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.071073
Printed all double excitations greater than 0.186946
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= 0.940800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681248 18.537711
2 0.700007 19.048150
3 0.942912 25.657941
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= 0.942912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681250 18.537746
2 0.700005 19.048105
3 0.942859 25.656497
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.460604052299288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0769 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7479 %
||T1||/||T2|| : 10.3598
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 | | 0.675329 |
| 3 2 | 1 1 | 11 | | 0.675329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022426 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7147 %
Double Excitation Contribution (+/-): 0.2122 % / 2.0731 %
||T1||/||T2|| : 6.5389
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 | | 0.676829 |
| 3 2 | 1 1 | 11 | | -0.676829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.095318 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030520 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3764 %
Double Excitation Contribution (+/-): 4.9374 % / 82.6861 %
||T1||/||T2|| : 0.3758
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 | | 0.233508 |
| 2 3 | 2 1 | 17 | | -0.076997 |
| 3 2 | 1 1 | 11 | | -0.233508 |
| 3 2 | 2 1 | 12 | | 0.076997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.219190 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.187741 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.219190 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.773608 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.198177 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.198177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.070360
Printed all double excitations greater than 0.187215
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= 0.700005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681289 18.538812
2 0.700419 19.059366
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= 0.700419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681289 18.538818
2 0.700419 19.059366
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.703044136494981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0864 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7400 %
||T1||/||T2|| : 10.4142
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 | | 0.675365 |
| 3 2 | 1 1 | 11 | | 0.675365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022190 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7792 %
Double Excitation Contribution (+/-): 0.2098 % / 2.0110 %
||T1||/||T2|| : 6.6355
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 | | 0.677046 |
| 3 2 | 1 1 | 11 | | -0.677046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.092934 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.030064 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.030064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029805
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.681289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681298 18.539070
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.722164663683387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0871 %
Double Excitation Contribution (+/-): 0.1734 % / 0.7395 %
||T1||/||T2|| : 10.4182
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 | | 0.675365 |
| 3 2 | 1 1 | 11 | | 0.675365 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022179 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019109
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.1388810991
Total MP2 energy: -112.3846682641
Total CC2 energy: -112.3859886226
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5746852 | 15.63798 | 126128.812 | 97.20 |
| ^1A1 | 2 | 0.7220827 | 19.64887 | 158478.828 | 97.92 |
| ^1A1 | 3 | 0.7881549 | 21.44678 | 172979.997 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5469685 | 14.88377 | 120045.713 | 99.27 |
| ^3A1 | 2 | 0.6485480 | 17.64789 | 142339.828 | 99.44 |
| ^3A1 | 3 | 0.6795142 | 18.49052 | 149136.118 | 99.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4649058 | 12.65073 | 102035.020 | 97.35 |
| ^1B1 | 2 | 0.6887386 | 18.74153 | 151160.658 | 96.15 |
| ^1B1 | 3 | 0.7734876 | 21.04767 | 169760.910 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3666724 | 9.97766 | 80475.292 | 99.55 |
| ^3B1 | 2 | 0.6466528 | 17.59632 | 141923.884 | 98.84 |
| ^3B1 | 3 | 0.7282191 | 19.81585 | 159825.610 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4649058 | 12.65073 | 102035.020 | 97.35 |
| ^1B2 | 2 | 0.6887386 | 18.74153 | 151160.658 | 96.15 |
| ^1B2 | 3 | 0.7734876 | 21.04767 | 169760.910 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3666724 | 9.97766 | 80475.292 | 99.55 |
| ^3B2 | 2 | 0.6466528 | 17.59632 | 141923.884 | 98.84 |
| ^3B2 | 3 | 0.7282191 | 19.81585 | 159825.610 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7152494 | 19.46293 | 156979.093 | 97.83 |
| ^1A2 | 2 | 0.7220831 | 19.64888 | 158478.911 | 97.40 |
| ^1A2 | 3 | 1.0610697 | 28.87317 | 232877.876 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6846075 | 18.62912 | 150253.967 | 99.37 |
| ^3A2 | 2 | 0.7134855 | 19.41493 | 156591.961 | 99.20 |
| ^3A2 | 3 | 1.0400187 | 28.30035 | 228257.719 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8113034648
2 ^1A1 -111.6639059462
3 ^1A1 -111.5978337570
1 ^3A1 -111.8390201027
2 ^3A1 -111.7374406397
3 ^3A1 -111.7064744627
1 ^1B1 -111.9210828582
2 ^1B1 -111.6972499823
3 ^1B1 -111.6125009973
1 ^3B1 -112.0193162108
2 ^3B1 -111.7393358216
3 ^3B1 -111.6577695529
1 ^1B2 -111.9210828582
2 ^1B2 -111.6972499823
3 ^1B2 -111.6125009973
1 ^3B2 -112.0193162108
2 ^3B2 -111.7393358216
3 ^3B2 -111.6577695529
1 ^1A2 -111.6707392383
2 ^1A2 -111.6639055652
3 ^1A2 -111.3249189373
1 ^3A2 -111.7013811703
2 ^3A2 -111.6725031449
3 ^3A2 -111.3459699231
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3859886226
Total CCSD energy: -112.3981681610
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5699052 | 15.50791 | 125079.737 | 95.41 |
| ^1A1 | 2 | 0.7127944 | 19.39612 | 156440.297 | 95.76 |
| ^1A1 | 3 | 0.7850730 | 21.36292 | 172303.611 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5438682 | 14.79941 | 119365.268 | 98.88 |
| ^3A1 | 2 | 0.6434080 | 17.50802 | 141211.740 | 99.27 |
| ^3A1 | 3 | 0.6804011 | 18.51466 | 149330.785 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4595577 | 12.50520 | 100861.249 | 95.41 |
| ^1B1 | 2 | 0.6897541 | 18.76916 | 151383.527 | 95.19 |
| ^1B1 | 3 | 0.7679765 | 20.89770 | 168551.354 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3666991 | 9.97839 | 80481.141 | 99.31 |
| ^3B1 | 2 | 0.6474080 | 17.61687 | 142089.632 | 98.73 |
| ^3B1 | 3 | 0.7240696 | 19.70293 | 158914.896 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4595577 | 12.50520 | 100861.249 | 95.41 |
| ^1B2 | 2 | 0.6897541 | 18.76916 | 151383.527 | 95.19 |
| ^1B2 | 3 | 0.7679765 | 20.89770 | 168551.354 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3666991 | 9.97839 | 80481.141 | 99.31 |
| ^3B2 | 2 | 0.6474080 | 17.61687 | 142089.632 | 98.73 |
| ^3B2 | 3 | 0.7240696 | 19.70293 | 158914.896 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7120638 | 19.37624 | 156279.932 | 97.00 |
| ^1A2 | 2 | 0.7127941 | 19.39611 | 156440.220 | 94.34 |
| ^1A2 | 3 | 1.0453592 | 28.44567 | 229429.817 | 45.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6810629 | 18.53266 | 149476.020 | 99.20 |
| ^3A2 | 2 | 0.7031632 | 19.13404 | 154326.482 | 98.34 |
| ^3A2 | 3 | 1.0223487 | 27.81952 | 224379.604 | 8.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8282629429
2 ^1A1 -111.6853737136
3 ^1A1 -111.6130951387
1 ^3A1 -111.8542999769
2 ^3A1 -111.7547601273
3 ^3A1 -111.7177670332
1 ^1B1 -111.9386104937
2 ^1B1 -111.7084140527
3 ^1B1 -111.6301916783
1 ^3B1 -112.0314690990
2 ^3B1 -111.7507601540
3 ^3B1 -111.6740986107
1 ^1B2 -111.9386104937
2 ^1B2 -111.7084140527
3 ^1B2 -111.6301916783
1 ^3B2 -112.0314690990
2 ^3B2 -111.7507601540
3 ^3B2 -111.6740986107
1 ^1A2 -111.6861043910
2 ^1A2 -111.6853740647
3 ^1A2 -111.3528089882
1 ^3A2 -111.7171052942
2 ^3A2 -111.6950049657
3 ^3A2 -111.3758194511
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3981681610
Total CC3 energy: -112.4034629872
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5688427 | 15.47900 | 124846.546 | 94.77 |
| ^1A1 | 2 | 0.7103957 | 19.33085 | 155913.827 | 94.69 |
| ^1A1 | 3 | 0.7846928 | 21.35258 | 172220.152 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5428979 | 14.77300 | 119152.312 | 98.73 |
| ^3A1 | 2 | 0.6442234 | 17.53021 | 141390.694 | 99.18 |
| ^3A1 | 3 | 0.6798586 | 18.49989 | 149211.704 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4584702 | 12.47561 | 100622.580 | 94.87 |
| ^1B1 | 2 | 0.6904007 | 18.78676 | 151525.433 | 93.98 |
| ^1B1 | 3 | 0.7656290 | 20.83383 | 168036.145 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3661133 | 9.96245 | 80352.578 | 99.24 |
| ^3B1 | 2 | 0.6486149 | 17.64971 | 142354.509 | 98.43 |
| ^3B1 | 3 | 0.7220801 | 19.64880 | 158478.270 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4584702 | 12.47561 | 100622.580 | 94.87 |
| ^1B2 | 2 | 0.6904007 | 18.78676 | 151525.433 | 93.98 |
| ^1B2 | 3 | 0.7656290 | 20.83383 | 168036.145 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3661133 | 9.96245 | 80352.578 | 99.24 |
| ^3B2 | 2 | 0.6486149 | 17.64971 | 142354.509 | 98.43 |
| ^3B2 | 3 | 0.7220801 | 19.64880 | 158478.270 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7103946 | 19.33082 | 155913.594 | 92.69 |
| ^1A2 | 2 | 0.7115210 | 19.36147 | 156160.798 | 96.57 |
| ^1A2 | 3 | 0.9710752 | 26.42430 | 213126.374 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6812983 | 18.53907 | 149527.697 | 99.09 |
| ^3A2 | 2 | 0.7004189 | 19.05937 | 153724.168 | 97.78 |
| ^3A2 | 3 | 0.9428589 | 25.65650 | 206933.615 | 12.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8346202635
2 ^1A1 -111.6930673160
3 ^1A1 -111.6187702291
1 ^3A1 -111.8605651037
2 ^3A1 -111.7592395756
3 ^3A1 -111.7236044345
1 ^1B1 -111.9449927750
2 ^1B1 -111.7130623101
3 ^1B1 -111.6378339674
1 ^3B1 -112.0373497012
2 ^3B1 -111.7548481133
3 ^3B1 -111.6813828541
1 ^1B2 -111.9449927750
2 ^1B2 -111.7130623101
3 ^1B2 -111.6378339674
1 ^3B2 -112.0373497012
2 ^3B2 -111.7548481133
3 ^3B2 -111.6813828541
1 ^1A2 -111.6930683771
2 ^1A2 -111.6919420327
3 ^1A2 -111.4323877666
1 ^3A2 -111.7221646637
2 ^3A2 -111.7030441365
3 ^3A2 -111.4606040523
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1114.526 144.436
Date and time (Linux) : Wed Oct 9 14:39:15 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 35 seconds
Total wall time used in DALTON: 2 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 14:39:15 2019
Host name : nazare063.cluster
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