loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/CO/DZ/co_co-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8297 lines
343 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 14:36:46 2019
Host name : nazare087.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 1.100
*******************************************************************
*********** 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 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406
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: 0.10 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
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:46 2019
Host name : nazare087.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 -108.309894589 5.16D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.923277
@ MULPOP C -0.44; O 0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.394890673 1.64D+00 -1.08D+00 5 1 1 0
Virial theorem: -V/T = 1.875097
@ MULPOP C -0.14; O 0.14;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.476684055 2.67D-01 -8.18D-02 5 1 1 0
Virial theorem: -V/T = 1.894638
@ MULPOP C -0.51; O 0.51;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.482523088 7.06D-02 -5.84D-03 5 1 1 0
Virial theorem: -V/T = 1.894968
@ MULPOP C -0.52; O 0.52;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.482926947 1.68D-02 -4.04D-04 5 1 1 0
Virial theorem: -V/T = 1.895097
@ MULPOP C -0.55; O 0.55;
-----------------------------------------------------------------------------
@ 6 -109.482948501 1.66D-03 -2.16D-05 5 1 1 0
Virial theorem: -V/T = 1.895019
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 7 -109.482948712 2.15D-04 -2.11D-07 5 1 1 0
Virial theorem: -V/T = 1.895027
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 8 -109.482948715 1.27D-05 -3.17D-09 5 1 1 0
Virial theorem: -V/T = 1.895026
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 9 -109.482948715 1.60D-06 -1.55D-11 5 1 1 0
Virial theorem: -V/T = 1.895026
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 10 -109.482948715 4.01D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -109.482948715387 4.01D-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 -20.79764324 -11.51372589 -1.63228056 -0.74431872 -0.45402506
0.39055356 0.60808807 1.08340741 1.33767920 1.71595300
2.33467124 2.73625029 3.23711989 4.43861238 5.84395737
9.54979767
2 B1 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520
4.15055050
3 B2 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520
4.15055050
4 A2 1.33767920 3.23711989
E(LUMO) : 0.33807913 au (symmetry 3)
- E(HOMO) : -0.45402506 au (symmetry 1)
------------------------------------------
gap : 0.79210419 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: -109.482948715387
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.119312351750
@ Final gradient norm: 0.000000401087
Date and time (Linux) : Wed Oct 9 14:36:46 2019
Host name : nazare087.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 0.0020 -0.9899 0.1143 0.0891 -0.0079 -0.0948 0.0049
2 C :s 0.0250 -0.0053 -0.6882 -0.3785 -0.5756 -0.2290 -0.3483
3 C :s -0.0113 0.0002 0.2967 0.2691 -0.2793 -2.3006 1.7685
4 C :pz 0.0014 -0.0453 -0.5963 -0.6560 0.6795 -0.1928 0.8394
5 C :pz -0.0014 0.0172 0.2374 0.2544 -0.0803 -1.5719 -1.3131
6 C :dxx -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103
7 C :dyy -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103
8 C :dzz -0.0041 -0.0157 -0.0888 -0.1031 0.0620 0.0057 -0.1873
9 O :s -1.0039 0.0401 0.0882 0.0657 -0.0291 -0.0611 0.0161
10 O :s -0.0255 -0.0115 -0.8135 0.2996 0.2354 0.1691 0.1448
11 O :s 0.0135 0.0290 0.5785 0.5689 -0.1020 2.6326 -0.7034
12 O :pz 0.0203 0.0450 0.3719 1.0733 -0.0947 0.1592 -0.1396
13 O :pz -0.0112 -0.0273 -0.2947 -0.3201 0.1425 -0.1070 0.9902
14 O :dxx 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163
15 O :dyy 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163
16 O :dzz -0.0011 -0.0049 -0.0152 -0.0137 0.0176 -0.0273 -0.0385
Orbital 8 9 10 11 12 13 14
1 C :s -0.7940 -0.0000 0.1461 -0.9468 -0.0253 0.0000 1.2870
2 C :s -3.2748 -0.0000 0.6896 -3.8580 1.1444 0.0000 2.5311
3 C :s 2.0808 0.0000 1.5540 0.4128 -0.0480 -0.0000 -0.7073
4 C :pz 0.4018 -0.0000 0.4436 -0.0760 -0.7721 0.0000 -1.0506
5 C :pz -0.0555 0.0000 1.1615 -0.4066 -0.1542 -0.0000 0.6211
6 C :dxx -0.2166 -0.4761 -0.2902 -0.2563 -1.0261 -0.3223 0.5588
7 C :dyy -0.2166 0.4761 -0.2902 -0.2563 -1.0261 0.3223 0.5588
8 C :dzz -0.2433 0.0000 0.6536 0.5906 -1.0699 0.0000 -0.1945
9 O :s -0.0687 0.0000 0.0975 -0.8489 -0.1991 -0.0000 1.0288
10 O :s -0.1570 0.0000 0.9126 -2.8938 -0.7042 -0.0000 3.3194
11 O :s 1.7687 -0.0000 -4.1775 6.3917 3.4873 0.0000 -5.9581
12 O :pz 1.0005 -0.0000 0.1144 -0.8179 0.5883 0.0000 -0.0355
13 O :pz -2.5682 0.0000 -0.5335 -0.9837 -1.2009 -0.0000 2.1162
14 O :dxx 0.0606 -0.0454 0.0660 -0.0365 0.2004 0.5731 0.3781
15 O :dyy 0.0606 0.0454 0.0660 -0.0365 0.2004 -0.5731 0.3781
16 O :dzz -0.1025 0.0000 0.1344 -0.2969 -0.3876 -0.0000 -0.5290
Orbital 15
1 C :s 1.0247
2 C :s 3.4315
3 C :s -0.1982
4 C :pz 1.6950
5 C :pz -0.0220
6 C :dxx 0.0155
7 C :dyy 0.0155
8 C :dzz 0.3960
9 O :s -0.7408
10 O :s -4.5110
11 O :s -2.6523
12 O :pz 0.4840
13 O :pz 0.5084
14 O :dxx 0.8422
15 O :dyy 0.8422
16 O :dzz 0.8445
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602
2 C :px -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238
3 C :dxz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655
4 O :px 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377
5 O :px -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734
6 O :dxz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602
2 C :py -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238
3 C :dyz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655
4 O :py 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377
5 O :py -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734
6 O :dyz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9521 -0.6445
2 O :dxy 0.0907 1.1462
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:46 2019
Host name : nazare087.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 : -109.7009706831565268
Iter. 1: Coupled cluster CC2 energy : -109.7009402971458911
Iter. 2: Coupled cluster CC2 energy : -109.7017635721923625
Iter. 3: Coupled cluster CC2 energy : -109.7018388976893419
Iter. 4: Coupled cluster CC2 energy : -109.7018234613147030
Iter. 5: Coupled cluster CC2 energy : -109.7018240513700817
Iter. 6: Coupled cluster CC2 energy : -109.7018242568017286
Iter. 7: Coupled cluster CC2 energy : -109.7018242364104168
Iter. 8: Coupled cluster CC2 energy : -109.7018242312278318
CC2 energy converged to within 0.10D-07 is -109.701824231228
Final 2-norm of the CC vector function: 4.72750936D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total MP2 energy: -109.7009706832
Total CC2 energy: -109.7018242312
+--------------------------------------------+
! 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. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5437922668 14.7973403011
2 0.7220187617 19.6471299327
3 0.7627158069 20.7545528650
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.158031964472059
@@ 1 2 -108.979805469481690
@@ 1 3 -108.939108424312863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6254 %
Double Excitation Contribution : 2.3746 %
||T1||/||T2|| : 6.4119
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 | | 0.985917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.036232 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.078876 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.049134 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.050193 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.050193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4872 %
Double Excitation Contribution : 2.5128 %
||T1||/||T2|| : 6.2287
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 | | 0.837605 |
| 1 1 | 2 5 | 46 | | -0.504637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.053829 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.037561 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.034758 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.042060 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.038511 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.042060 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.038511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1252 %
Double Excitation Contribution : 1.8748 %
||T1||/||T2|| : 7.2345
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 | | 0.509412 |
| 1 1 | 2 5 | 46 | | 0.837843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.033570 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.031721 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.052201 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.028598 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027385
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5247478002 14.2791140038
2 0.6101946252 16.6042403884
3 0.6852982896 18.6479150570
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.177076431056406
@@ 1 2 -109.091629606054425
@@ 1 3 -109.016525941616635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3744 %
Double Excitation Contribution (+/-): 0.1460 % / 0.4796 %
||T1||/||T2|| : 12.6035
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 | | 0.992462 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031810 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025670 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.018039 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024609 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.018039 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8004 %
Double Excitation Contribution (+/-): 0.0472 % / 0.1524 %
||T1||/||T2|| : 22.3604
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 | | 0.988822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.011255 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012826 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.010502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199800
Printed all double excitations greater than 0.008935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1178 %
Double Excitation Contribution (+/-): 0.2971 % / 0.5851 %
||T1||/||T2|| : 10.5997
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 | | 0.976644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.023009 |
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | -0.018978 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.021956 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.019875 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023407 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.019413 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.021392 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.019875 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023407 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.019413 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.021392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018785
*******************************************************************************
--------------------------
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 0.4871499529 13.2560245359
2 0.6799306326 18.5018536799
3 0.8352239116 22.7275987601
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.214674278339359
@@ 2 2 -109.021893598625979
@@ 2 3 -108.866600319619536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6309 %
Double Excitation Contribution : 2.3691 %
||T1||/||T2|| : 6.4196
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 | | 0.984526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045644 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.094322 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.052856 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.036474 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.035893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7426 %
Double Excitation Contribution : 3.2574 %
||T1||/||T2|| : 5.4498
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 | | 0.972018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060758 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.037785 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064624 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050463 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055333 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049222 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.037416 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.047907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5980 %
Double Excitation Contribution : 1.4020 %
||T1||/||T2|| : 8.3860
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 | | 0.979304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.024795 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.026079 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.026700 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034799 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.025819 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.029553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023682
*******************************************************************************
--------------------------
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 0.4211976755 11.4613717765
2 0.6665138367 18.1367640922
3 0.7681800428 20.9032422870
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.280626555722904
@@ 2 2 -109.035310394509821
@@ 2 3 -108.933644188430804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6243 %
Double Excitation Contribution (+/-): 0.0746 % / 0.3011 %
||T1||/||T2|| : 16.2842
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 | | 0.984219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026703 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017065 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016667 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.016943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8823 %
Double Excitation Contribution (+/-): 0.3414 % / 0.7763 %
||T1||/||T2|| : 9.4059
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 | | 0.975815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030381 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025523 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.025048 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024414 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023420 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027295 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022355 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024362 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.023483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6419 %
Double Excitation Contribution (+/-): 0.0909 % / 0.2672 %
||T1||/||T2|| : 16.6800
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 | | 0.964522 |
| 2 1 | 3 5 | 23 | | 0.209841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015658 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012148 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.017608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011969
*******************************************************************************
--------------------------
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 0.4871499529 13.2560245359
2 0.6799306326 18.5018536799
3 0.8352239116 22.7275987601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.214674278339373
@@ 3 2 -109.021893598625979
@@ 3 3 -108.866600319619522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6309 %
Double Excitation Contribution : 2.3691 %
||T1||/||T2|| : 6.4196
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 | | 0.984526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.045644 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.094322 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.052856 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.035893 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.036474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7426 %
Double Excitation Contribution : 3.2574 %
||T1||/||T2|| : 5.4498
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 | | 0.972018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060758 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.037785 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055333 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049222 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064624 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050463 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.037416 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.047907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196716
Printed all double excitations greater than 0.036096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5980 %
Double Excitation Contribution : 1.4020 %
||T1||/||T2|| : 8.3860
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 | | 0.979304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.024795 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.026079 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.026700 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.025819 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034799 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.029553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023682
*******************************************************************************
--------------------------
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 0.4211976755 11.4613717765
2 0.6665138367 18.1367640922
3 0.7681800428 20.9032422870
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.280626555722918
@@ 3 2 -109.035310394509835
@@ 3 3 -108.933644188430804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6243 %
Double Excitation Contribution (+/-): 0.0746 % / 0.3011 %
||T1||/||T2|| : 16.2842
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 | | 0.984219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026703 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017065 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.016943 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.016667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8823 %
Double Excitation Contribution (+/-): 0.3414 % / 0.7763 %
||T1||/||T2|| : 9.4059
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 | | 0.975815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.030381 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027295 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024362 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025523 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.025048 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024414 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.023483 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023420 |
| 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.022355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6419 %
Double Excitation Contribution (+/-): 0.0909 % / 0.2672 %
||T1||/||T2|| : 16.6800
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 | | 0.964522 |
| 3 1 | 3 5 | 23 | | 0.209841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015658 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012148 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.017608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0014938038 27.2520326787
2 1.0035966248 27.3092533492
3 1.3099394795 35.6452664686
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.700330427444214
@@ 4 2 -108.698227606430009
@@ 4 3 -108.391884751723182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9297 %
Double Excitation Contribution : 3.0703 %
||T1||/||T2|| : 5.6187
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 | | 0.689581 |
| 3 2 | 1 1 | 11 | | 0.689581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.045654 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.039606 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.045381 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036617 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.036617 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045381 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.039606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2720 %
Double Excitation Contribution : 2.7280 %
||T1||/||T2|| : 5.9713
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 | | -0.688976 |
| 3 2 | 1 1 | 11 | | 0.688976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.034415 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.045158 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.034415 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.034415 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.045158 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.034415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8754 %
Double Excitation Contribution : 2.1246 %
||T1||/||T2|| : 6.7873
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 | | 0.680355 |
| 3 2 | 2 1 | 12 | | 0.680355 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | 0.007550 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | 0.007550 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | -0.007190 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | 0.020942 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | 0.008389 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | -0.008583 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011855 |
| 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | 0.010329 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.010918 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | -0.007190 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | 0.020942 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.010371 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | 0.008389 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | -0.008583 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011855 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.021708 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.020925 |
| 3 2 1 1 | 3 1 5 5 | 23 21 | 783 | -0.005921 |
| 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | 0.010329 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.020925 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.029125 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | 0.015700 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.010918 |
| 3 2 1 1 | 1 3 5 5 | 21 23 | 857 | -0.005921 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | 0.015700 |
| 3 2 1 1 | 3 3 5 5 | 23 23 | 859 | 0.006483 |
| 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | 0.008688 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | -0.012487 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | 0.007912 |
| 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | -0.005933 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | 0.017281 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | -0.012419 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | -0.012046 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | -0.009764 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | 0.006478 |
| 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | 0.009346 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | -0.012046 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | -0.009764 |
| 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | 0.008688 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | -0.012487 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | 0.007912 |
| 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | -0.005933 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | 0.006478 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | -0.017281 |
| 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | -0.009346 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | 0.012419 |
| 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.006528 |
| 1 1 3 2 | 4 1 1 1 | 31 26 | 981 | 0.007608 |
| 1 1 3 2 | 10 8 1 1 | 37 33 | 1253 | 0.007608 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.006435 |
| 4 1 1 1 | 1 7 4 3 | 7 29 | 2011 | 0.006685 |
| 4 1 1 1 | 1 7 5 3 | 9 29 | 2013 | -0.007055 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | 0.007753 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.006446 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | 0.009607 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | -0.010349 |
| 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | -0.007412 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.016192 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | -0.009497 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | 2205 | 0.007032 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | 0.008215 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.010238 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | -0.010629 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | -0.009032 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | -0.014813 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | 0.007753 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.010932 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | -0.010098 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | -0.009607 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | -0.010349 |
| 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | 0.007412 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.006611 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | 2530 | 0.007032 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | -0.008215 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.010238 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.006824 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.025368 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | -0.007936 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.023195 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | -0.025161 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | -0.009813 |
| 3 1 2 1 | 2 5 1 5 | 12 49 | 2416 | -0.005973 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.006824 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.016192 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | -0.009497 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.010932 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | -0.010098 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.006611 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.018597 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | -0.023264 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | -0.006539 |
| 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | -0.008908 |
| 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | -0.012060 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.006446 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.025368 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | -0.007936 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.018597 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | -0.023264 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | -0.006539 |
| 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | -0.008908 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.023195 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | -0.025161 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | -0.009813 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | -0.014813 |
| 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | -0.012060 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | -0.010629 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | -0.009032 |
| 3 3 2 3 | 2 5 1 1 | 12 65 | 2736 | -0.005973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.005830
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9833014150 26.7569925984
2 1.0030887865 27.2954343660
3 1.2701131072 34.5615357496
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.718522816203716
@@ 4 2 -108.698735444731795
@@ 4 3 -108.431711124045592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1287 %
Double Excitation Contribution (+/-): 0.2632 % / 0.6081 %
||T1||/||T2|| : 10.6666
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 | | 0.688932 |
| 3 2 | 1 1 | 11 | | 0.688932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.022014 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9625 %
Double Excitation Contribution (+/-): 0.2930 % / 0.7445 %
||T1||/||T2|| : 9.7665
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 | | -0.694632 |
| 3 2 | 1 1 | 11 | | 0.694632 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.022897 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.022740 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.022740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5017 %
Double Excitation Contribution (+/-): 0.1129 % / 0.3854 %
||T1||/||T2|| : 14.1308
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 | | 0.605242 |
| 3 2 | 2 1 | 12 | | 0.605242 |
| 4 1 | 1 5 | 9 | | -0.473060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 392 | 0.003191 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 429 | -0.003191 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003257 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | -0.004032 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | -0.003571 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | 0.003781 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005484 |
| 3 2 1 1 | 2 2 5 3 | 22 12 | (-) 440 | -0.003594 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.004796 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003257 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.003151 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | 0.004032 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.003151 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | 0.003571 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | -0.003781 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004774 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005484 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.010719 |
| 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004774 |
| 3 2 1 1 | 2 2 3 5 | 12 22 | (-) 810 | 0.003594 |
| 3 2 1 1 | 3 2 3 5 | 13 22 | (+) 811 | -0.002959 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.010719 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | -0.004807 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | (+) 848 | 0.002959 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.004796 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | 0.004807 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.006677 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.002956 |
| 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | -0.005220 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | -0.005391 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | 0.004314 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | -0.003962 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | 0.007053 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (+) 456 | -0.002835 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | 0.005443 |
| 1 2 3 1 | 4 2 1 4 | 31 17 | (-) 639 | -0.003068 |
| 1 2 3 1 | 10 2 1 4 | 37 17 | (+) 645 | -0.002959 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | 0.003417 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (+) 797 | -0.002940 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.004361 |
| 1 2 3 1 | 10 3 1 5 | 37 23 | (+) 873 | 0.003153 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | -0.003962 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | -0.007053 |
| 3 1 1 2 | 2 1 4 1 | 17 26 | (+) 967 | -0.002959 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (+) 971 | -0.002940 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.004361 |
| 3 1 1 2 | 3 1 5 1 | 23 26 | (+) 973 | 0.003153 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (+) 1000 | -0.002835 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | -0.005443 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.006677 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.002956 |
| 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | 0.005220 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.003417 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | -0.005391 |
| 3 1 1 2 | 2 8 4 1 | 17 33 | (-) 1233 | 0.003068 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | 0.004314 |
| 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | -0.003784 |
| 1 1 3 2 | 4 6 1 1 | 31 31 | (-) 1171 | 0.003188 |
| 1 1 3 2 | 2 8 1 1 | 29 33 | (+) 1245 | -0.003101 |
| 1 1 3 2 | 2 8 1 1 | 29 33 | (-) 1245 | 0.003188 |
| 4 1 1 1 | 1 1 4 3 | 7 23 | (-) 1891 | -0.002824 |
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.005315 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.005934 |
| 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | 0.006232 |
| 4 1 1 1 | 1 7 5 3 | 9 29 | (-) 2013 | -0.004704 |
| 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | 0.003978 |
| 4 1 1 1 | 1 8 2 3 | 3 30 | (-) 2027 | 0.003458 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | 0.003982 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | -0.004669 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.003586 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.003720 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.003898 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.003275 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | -0.003359 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | -0.004235 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | -0.003776 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | 0.004540 |
| 4 1 1 1 | 1 5 3 4 | 5 38 | (-) 2189 | 0.003270 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | 0.003170 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | -0.007009 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | 0.004030 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | 0.004791 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | -0.003118 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | -0.003611 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003080 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004569 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.003736 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | 0.003861 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.003778 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | 0.003982 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | -0.004669 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.007181 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004425 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | 0.003359 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | 0.004235 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | -0.003776 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | 0.004540 |
| 4 1 1 1 | 2 10 5 5 | 10 54 | (-) 2514 | -0.003270 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | 0.004791 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | -0.003118 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | 0.003611 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003080 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004569 |
| 3 1 2 1 | 2 1 1 3 | 12 23 | (-) 1896 | -0.002824 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.004457 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.003966 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.005331 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.003927 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.003113 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.009623 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.011011 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.003457 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.009848 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.009951 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | 0.003867 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.003586 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.003720 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.003966 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.003113 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | 0.003170 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | -0.007009 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | 0.004030 |
| 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | 0.003978 |
| 2 1 3 1 | 3 7 1 3 | 18 29 | (-) 2022 | 0.003458 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.007181 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004425 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.007854 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.003925 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.009128 |
| 2 1 3 1 | 5 6 1 4 | 20 39 | (-) 2224 | 0.003463 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.004457 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.003898 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.003275 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.009623 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.011011 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.003457 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.005331 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.007854 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.009128 |
| 2 1 3 1 | 5 11 1 5 | 20 55 | (-) 2544 | 0.003463 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.009848 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.009951 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | 0.003867 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.003927 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.003925 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.003778 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.003736 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | 0.003861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.002824
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 : -109.7018242312278318
Iter. 1: Coupled cluster CCSD energy : -109.7124151402557573
Iter. 2: Coupled cluster CCSD energy : -109.7155404753020065
Iter. 3: Coupled cluster CCSD energy : -109.7155293638864890
Iter. 4: Coupled cluster CCSD energy : -109.7155332204033158
Iter. 5: Coupled cluster CCSD energy : -109.7155333177554013
Iter. 6: Coupled cluster CCSD energy : -109.7155332148189899
Iter. 7: Coupled cluster CCSD energy : -109.7155332984277152
Iter. 8: Coupled cluster CCSD energy : -109.7155332934186305
CCSD energy converged to within 0.10D-07 is -109.715533293419
Final 2-norm of the CC vector function: 6.32573129D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7018242312
Total CCSD energy: -109.7155332934
+--------------------------------------------+
! 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 0.5394657063 14.6796086035
2 0.7200611109 19.5938595435
3 0.7587917919 20.6477749844
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.176067587071060
@@ 1 2 -108.995472182514703
@@ 1 3 -108.956741501533102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2762 %
Double Excitation Contribution : 3.7238 %
||T1||/||T2|| : 5.0847
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 | | 0.978937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.039917 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.105658 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.062978 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.058354 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.058354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196241
Printed all double excitations greater than 0.038594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7202 %
Double Excitation Contribution : 3.2798 %
||T1||/||T2|| : 5.4305
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 | | 0.803706 |
| 1 1 | 2 5 | 46 | | -0.549920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.056044 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.041985 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.039565 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.051906 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.037779 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.037779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0027 %
Double Excitation Contribution : 2.9973 %
||T1||/||T2|| : 5.6889
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 | | 0.556164 |
| 1 1 | 2 5 | 46 | | 0.798711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.038104 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.043495 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081037 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038340 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034625
--------------------------
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 0.5218164213 14.1993471268
2 0.6114090858 16.6372875433
3 0.6841210002 18.6158793817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.193716872127951
@@ 1 2 -109.104124207612443
@@ 1 3 -109.031412293250227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.1503 % / 0.7741 %
||T1||/||T2|| : 10.3529
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 | | 0.991337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044696 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030572 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.029388 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6594 %
Double Excitation Contribution (+/-): 0.0554 % / 0.2852 %
||T1||/||T2|| : 17.1056
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 | | 0.988294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.018521 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017060 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9879 %
Double Excitation Contribution (+/-): 0.3034 % / 0.7087 %
||T1||/||T2|| : 9.8897
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 | | 0.975635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.022207 |
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | -0.020326 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.023599 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.029457 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023227 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.021864 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023227 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.021864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020121
*******************************************************************************
--------------------------
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 0.4807465022 13.0817777795
2 0.6815437949 18.5457500585
3 0.8327705251 22.6608387171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.234786791197934
@@ 2 2 -109.033989498536059
@@ 2 3 -108.882762768325108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8167 %
Double Excitation Contribution : 4.1833 %
||T1||/||T2|| : 4.7858
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 | | 0.975138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054869 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138479 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068896 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042150 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2257 %
Double Excitation Contribution : 3.7743 %
||T1||/||T2|| : 5.0492
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 | | 0.968771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060502 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064361 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050848 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.051755 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047740 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.040929 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5025 %
Double Excitation Contribution : 2.4975 %
||T1||/||T2|| : 6.2482
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 | | 0.973286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.039096 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033011 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.032670 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.036574 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.049039 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034157 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.042868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031607
*******************************************************************************
--------------------------
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 0.4198496418 11.4246899131
2 0.6674937153 18.1634279442
3 0.7658418212 20.8396160418
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.295683651631904
@@ 2 2 -109.048039578138955
@@ 2 3 -108.949691472178969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.0772 % / 0.5398 %
||T1||/||T2|| : 12.6914
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 | | 0.983537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.041094 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023448 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020111 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.020985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7621 %
Double Excitation Contribution (+/-): 0.3123 % / 0.9256 %
||T1||/||T2|| : 8.9319
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 | | 0.974412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.031040 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022677 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023783 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025977 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023896 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.033789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.1114 % / 0.5402 %
||T1||/||T2|| : 12.3477
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 | | 0.964311 |
| 2 1 | 3 5 | 23 | | 0.208655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024857 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022378 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024552 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016335 |
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.016294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
*******************************************************************************
--------------------------
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 0.4807465022 13.0817777795
2 0.6815437949 18.5457500585
3 0.8327705251 22.6608387171
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.234786791197934
@@ 3 2 -109.033989498536073
@@ 3 3 -108.882762768325108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8167 %
Double Excitation Contribution : 4.1833 %
||T1||/||T2|| : 4.7858
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 | | 0.975138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054869 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138479 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068896 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041255 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2257 %
Double Excitation Contribution : 3.7743 %
||T1||/||T2|| : 5.0492
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 | | 0.968771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.060502 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.051755 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047740 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064361 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050848 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | -0.040929 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.068501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5025 %
Double Excitation Contribution : 2.4975 %
||T1||/||T2|| : 6.2482
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 | | 0.973286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.039096 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033011 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.032670 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.036574 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034157 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.049039 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.042868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.031607
*******************************************************************************
--------------------------
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 0.4198496418 11.4246899131
2 0.6674937153 18.1634279442
3 0.7658418212 20.8396160418
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.295683651631904
@@ 3 2 -109.048039578138955
@@ 3 3 -108.949691472178969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.0772 % / 0.5398 %
||T1||/||T2|| : 12.6914
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 | | 0.983537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.041094 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023448 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020985 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7621 %
Double Excitation Contribution (+/-): 0.3123 % / 0.9256 %
||T1||/||T2|| : 8.9319
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 | | 0.974412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.031040 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025977 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023896 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022677 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023783 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.033789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.1114 % / 0.5402 %
||T1||/||T2|| : 12.3477
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 | | 0.964311 |
| 3 1 | 3 5 | 23 | | 0.208655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024857 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022378 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024552 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016335 |
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.016294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
*******************************************************************************
--------------------------
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 0.9913594084 26.9762617513
2 0.9994801671 27.1972388380
3 1.1625142153 31.6336209612
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.724173885050234
@@ 4 2 -108.716053126287960
@@ 4 3 -108.553019078149660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5076 %
Double Excitation Contribution : 8.4924 %
||T1||/||T2|| : 3.2826
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 | | 0.669191 |
| 3 2 | 1 1 | 11 | | 0.669191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.191222 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.066626 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.066626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.191319
Printed all double excitations greater than 0.058283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0419 %
Double Excitation Contribution : 3.9581 %
||T1||/||T2|| : 4.9259
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 | | -0.684895 |
| 3 2 | 1 1 | 11 | | 0.684895 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.045090 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.045090 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059111 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196002
Printed all double excitations greater than 0.039790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2487 %
Double Excitation Contribution : 89.7513 %
||T1||/||T2|| : 0.3379
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 | | 0.149084 |
| 3 2 | 1 1 | 11 | | 0.149084 |
| 4 1 | 1 5 | 9 | | 0.237858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.863438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.064027
Printed all double excitations greater than 0.189474
*******************************************************************************
--------------------------
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 0.9797501193 26.6603569255
2 0.9900962378 26.9418891327
3 1.1382406724 30.9731042606
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.735783174137694
@@ 4 2 -108.725437055580372
@@ 4 3 -108.577292620999231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8631 %
Double Excitation Contribution (+/-): 0.2574 % / 0.8795 %
||T1||/||T2|| : 9.3250
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 | | 0.688513 |
| 3 2 | 1 1 | 11 | | 0.688513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029769 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8099 %
Double Excitation Contribution (+/-): 0.2946 % / 2.8955 %
||T1||/||T2|| : 5.5088
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 | | -0.686548 |
| 3 2 | 1 1 | 11 | | 0.686548 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.123645 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.038009 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.038009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9930 %
Double Excitation Contribution (+/-): 1.4427 % / 77.5643 %
||T1||/||T2|| : 0.5155
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 | | -0.319483 |
| 3 2 | 1 1 | 11 | | 0.319483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.184345 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.184345 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.799555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.091636
Printed all double excitations greater than 0.177772
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 : -109.7155332934186305
Iter. 1: Coupled cluster CC3 energy : -109.7188881726194154
Iter. 2: Coupled cluster CC3 energy : -109.7189937171444711
Iter. 3: Coupled cluster CC3 energy : -109.7190669093363624
Iter. 4: Coupled cluster CC3 energy : -109.7190714957723543
Iter. 5: Coupled cluster CC3 energy : -109.7190704678010462
Iter. 6: Coupled cluster CC3 energy : -109.7190704900256009
Iter. 7: Coupled cluster CC3 energy : -109.7190705127741808
Iter. 8: Coupled cluster CC3 energy : -109.7190705132802861
CC3 energy converged to within 0.10D-07 is -109.719070513280
Final 2-norm of the CC vector function: 1.70527343D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7155332934
Total CC3 energy: -109.7190705133
+--------------------------------------------+
! 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= 0.758792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5404080892 14.7052521457
2 0.7203621953 19.6020524674
3 0.7586835179 20.6448286985
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.178662424068520
@@ 1 2 -108.998708317952293
@@ 1 3 -108.960386995411412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7604 %
Double Excitation Contribution : 4.2396 %
||T1||/||T2|| : 4.7526
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 | | 0.976306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045589 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112612 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065410 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062567 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1335 %
Double Excitation Contribution : 3.8665 %
||T1||/||T2|| : 4.9863
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 | | 0.779747 |
| 1 1 | 2 5 | 46 | | -0.578528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063660 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042981 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045117 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055786 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043414 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution : 3.5200 %
||T1||/||T2|| : 5.2354
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 | | 0.569319 |
| 1 1 | 2 5 | 46 | | 0.786223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.046009 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.052762 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081831 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.042732 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.042732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
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= 0.758684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540408 14.705251
2 0.720362 19.602050
3 0.758683 20.644827
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 -108.960387067917452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7604 %
Double Excitation Contribution : 4.2396 %
||T1||/||T2|| : 4.7526
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 | | 0.976306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045589 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112612 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065410 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062567 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1335 %
Double Excitation Contribution : 3.8665 %
||T1||/||T2|| : 4.9863
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 | | 0.779748 |
| 1 1 | 2 5 | 46 | | -0.578526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063661 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042981 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045117 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055786 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043414 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196095
Printed all double excitations greater than 0.039327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4800 %
Double Excitation Contribution : 3.5200 %
||T1||/||T2|| : 5.2354
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 | | 0.569318 |
| 1 1 | 2 5 | 46 | | 0.786224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.046009 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.052761 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.081832 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.042732 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.042732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037523
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= 0.720362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540408 14.705242
2 0.720361 19.602032
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.998709074723052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
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 | | 0.976334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045519 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112534 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065391 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062523 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1410 %
Double Excitation Contribution : 3.8590 %
||T1||/||T2|| : 4.9914
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 | | 0.779856 |
| 1 1 | 2 5 | 46 | | -0.578445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.063543 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.042966 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.045025 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.055770 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043324 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039288
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540400 14.705039
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.178670274558854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7917 %
Double Excitation Contribution : 4.2083 %
||T1||/||T2|| : 4.7710
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 | | 0.976468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.045184 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.112158 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065294 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062332 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041028
--------------------------
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= 0.684121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230670997 14.2333798170
2 0.6123573218 16.6630903566
3 0.6861895238 18.6721667743
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.196003413599669
@@ 1 2 -109.106713191506358
@@ 1 3 -109.032880989432243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.1692 % / 0.8695 %
||T1||/||T2|| : 9.7607
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 | | 0.990528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047404 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032310 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031374 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6272 %
Double Excitation Contribution (+/-): 0.0616 % / 0.3112 %
||T1||/||T2|| : 16.3471
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 | | 0.988196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019790 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017501 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7702 %
Double Excitation Contribution (+/-): 0.3743 % / 0.8554 %
||T1||/||T2|| : 8.9619
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 | | 0.974132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.024279 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.027768 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.034348 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026847 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023305 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026847 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022179
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= 0.686190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523069 14.233420
2 0.612358 16.663105
3 0.686194 18.672284
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.032876694297556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9613 %
Double Excitation Contribution (+/-): 0.1692 % / 0.8695 %
||T1||/||T2|| : 9.7608
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 | | 0.990527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047404 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032310 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031374 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6272 %
Double Excitation Contribution (+/-): 0.0616 % / 0.3112 %
||T1||/||T2|| : 16.3471
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 | | 0.988196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019790 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017501 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7702 %
Double Excitation Contribution (+/-): 0.3743 % / 0.8554 %
||T1||/||T2|| : 8.9619
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 | | 0.974132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.024279 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.027768 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.034348 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026847 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023305 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026847 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022179
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= 0.612358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523059 14.233172
2 0.612350 16.662890
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.106720541438420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.1689 % / 0.8679 %
||T1||/||T2|| : 9.7702
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 | | 0.990545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047354 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032283 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031342 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6277 %
Double Excitation Contribution (+/-): 0.0615 % / 0.3109 %
||T1||/||T2|| : 16.3579
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 | | 0.988200 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019768 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017495 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.012624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012204
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523054 14.233036
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.196016063412330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9659 %
Double Excitation Contribution (+/-): 0.1684 % / 0.8656 %
||T1||/||T2|| : 9.7830
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 | | 0.990561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047280 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032243 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.031297 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.031297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020338
*******************************************************************************
--------------------------
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= 0.832771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4812855118 13.0964449766
2 0.6828256628 18.5806314577
3 0.8319039009 22.6372566736
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.237785001467870
@@ 2 2 -109.036244850523488
@@ 2 3 -108.887166612365434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
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 | | 0.972873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045022 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2788 %
Double Excitation Contribution : 4.7212 %
||T1||/||T2|| : 4.4923
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 | | 0.963870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074838 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054715 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061253 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051623 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.081150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution : 2.7957 %
||T1||/||T2|| : 5.8965
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 | | 0.972257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051105 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035846 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.045307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
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= 0.831904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481285 13.096442
2 0.682825 18.580606
3 0.831904 22.637270
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.887166127560477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
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 | | 0.972873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.045022 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2788 %
Double Excitation Contribution : 4.7212 %
||T1||/||T2|| : 4.4923
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 | | 0.963870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074838 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054715 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061253 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051623 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.081150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution : 2.7957 %
||T1||/||T2|| : 5.8965
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 | | 0.972257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051105 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035846 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | -0.045307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
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= 0.682825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481279 13.096265
2 0.682771 18.579150
Converged root to diff. 0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.036299276294599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3934 %
Double Excitation Contribution : 4.6066 %
||T1||/||T2|| : 4.5506
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 | | 0.972977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061391 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144682 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070751 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044902 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.044072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3249 %
Double Excitation Contribution : 4.6751 %
||T1||/||T2|| : 4.5155
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 | | 0.964109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071706 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074353 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054585 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.060795 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051490 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.080494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043244
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481274 13.096141
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.237796163822438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4170 %
Double Excitation Contribution : 4.5830 %
||T1||/||T2|| : 4.5629
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 | | 0.973099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060984 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144335 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070672 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044756 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.043923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042816
*******************************************************************************
--------------------------
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= 0.765842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209730246 11.4552587151
2 0.6688802330 18.2011570094
3 0.7648202970 20.8118189539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.298097488656651
@@ 2 2 -109.050190280325467
@@ 2 3 -108.954250216256440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.0856 % / 0.5907 %
||T1||/||T2|| : 12.1187
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 | | 0.983190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021238 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3910 % / 1.1511 %
||T1||/||T2|| : 7.9903
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 | | 0.972595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026815 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025613 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030671 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025848 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1254 % / 0.6000 %
||T1||/||T2|| : 11.6988
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 | | 0.963523 |
| 2 1 | 3 5 | 23 | | 0.209890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
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= 0.764820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420973 11.455246
2 0.668878 18.201090
3 0.764821 20.811828
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.954249894621043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.0856 % / 0.5907 %
||T1||/||T2|| : 12.1187
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 | | 0.983190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021238 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3910 % / 1.1511 %
||T1||/||T2|| : 7.9903
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 | | 0.972595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026815 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025613 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030671 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025848 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1254 % / 0.6000 %
||T1||/||T2|| : 11.6988
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 | | 0.963523 |
| 2 1 | 3 5 | 23 | | 0.209890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
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= 0.668878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420960 11.454914
2 0.668837 18.199984
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.050233400709786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5895 %
||T1||/||T2|| : 12.1320
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 | | 0.983201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042740 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024144 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021210 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4673 %
Double Excitation Contribution (+/-): 0.3886 % / 1.1442 %
||T1||/||T2|| : 8.0151
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 | | 0.972655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036763 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026681 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025573 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030521 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025804 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.039689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024761
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420937 11.454282
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.298133388531781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3291 %
Double Excitation Contribution (+/-): 0.0848 % / 0.5861 %
||T1||/||T2|| : 12.1677
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 | | 0.983229 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042615 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024106 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021140 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.022136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016382
*******************************************************************************
--------------------------
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= 0.832771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4812855118 13.0964449766
2 0.6828256628 18.5806314577
3 0.8319039009 22.6372566736
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.237785001467884
@@ 3 2 -109.036244850523488
@@ 3 3 -108.887166612365419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
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 | | 0.972873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044195 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.045022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2788 %
Double Excitation Contribution : 4.7212 %
||T1||/||T2|| : 4.4923
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 | | 0.963870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061253 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051623 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074838 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054715 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.081150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution : 2.7957 %
||T1||/||T2|| : 5.8965
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 | | 0.972257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035846 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051105 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.045307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
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= 0.831904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481285 13.096442
2 0.682825 18.580606
3 0.831904 22.637270
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.887166127560462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3740 %
Double Excitation Contribution : 4.6260 %
||T1||/||T2|| : 4.5406
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 | | 0.972873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061727 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144966 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070815 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044195 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.045022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2788 %
Double Excitation Contribution : 4.7212 %
||T1||/||T2|| : 4.4923
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 | | 0.963870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.072319 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061253 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051623 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074838 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054715 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.081150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2043 %
Double Excitation Contribution : 2.7957 %
||T1||/||T2|| : 5.8965
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 | | 0.972257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.043871 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.035812 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033944 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.037691 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035846 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051105 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | -0.045307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033441
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= 0.682825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481279 13.096265
2 0.682771 18.579150
Converged root to diff. 0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.036299276294613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3934 %
Double Excitation Contribution : 4.6066 %
||T1||/||T2|| : 4.5506
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 | | 0.972977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.061391 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144682 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070751 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.044072 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.044902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195339
Printed all double excitations greater than 0.042926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3249 %
Double Excitation Contribution : 4.6751 %
||T1||/||T2|| : 4.5155
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 | | 0.964109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.071706 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.060795 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051490 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074353 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054585 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.080494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043244
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481274 13.096141
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.237796163822452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4170 %
Double Excitation Contribution : 4.5830 %
||T1||/||T2|| : 4.5629
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 | | 0.973099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060984 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.144335 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070672 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.043923 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042816
*******************************************************************************
--------------------------
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= 0.765842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209730246 11.4552587151
2 0.6688802330 18.2011570094
3 0.7648202970 20.8118189539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.298097488656651
@@ 3 2 -109.050190280325467
@@ 3 3 -108.954250216256426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.0856 % / 0.5907 %
||T1||/||T2|| : 12.1187
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 | | 0.983190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022241 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3910 % / 1.1511 %
||T1||/||T2|| : 7.9903
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 | | 0.972595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030671 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025848 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026815 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025613 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1254 % / 0.6000 %
||T1||/||T2|| : 11.6988
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 | | 0.963523 |
| 3 1 | 3 5 | 23 | | 0.209890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
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= 0.764820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420973 11.455246
2 0.668878 18.201090
3 0.764821 20.811828
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.954249894621043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3237 %
Double Excitation Contribution (+/-): 0.0856 % / 0.5907 %
||T1||/||T2|| : 12.1187
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 | | 0.983190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042783 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024157 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022241 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.3910 % / 1.1511 %
||T1||/||T2|| : 7.9903
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 | | 0.972595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036959 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030671 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025848 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026815 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025613 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2746 %
Double Excitation Contribution (+/-): 0.1254 % / 0.6000 %
||T1||/||T2|| : 11.6988
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 | | 0.963523 |
| 3 1 | 3 5 | 23 | | 0.209890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.027127 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.023077 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017034
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= 0.668878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420960 11.454914
2 0.668837 18.199984
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.050233400709786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5895 %
||T1||/||T2|| : 12.1320
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 | | 0.983201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042740 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024144 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022211 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4673 %
Double Excitation Contribution (+/-): 0.3886 % / 1.1442 %
||T1||/||T2|| : 8.0151
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 | | 0.972655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.036763 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030521 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025804 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026681 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025573 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.039689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024761
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420937 11.454282
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.298133388531781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3291 %
Double Excitation Contribution (+/-): 0.0848 % / 0.5861 %
||T1||/||T2|| : 12.1677
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 | | 0.983229 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042615 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024106 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022136 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016382
*******************************************************************************
--------------------------
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= 1.162514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9866516969 26.8481584057
2 1.0000298891 27.2121975333
3 1.0982462408 29.8848004160
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.732418816381028
@@ 4 2 -108.719040624197774
@@ 4 3 -108.620824272462698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7638 %
Double Excitation Contribution : 16.2362 %
||T1||/||T2|| : 2.2714
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 | | 0.639540 |
| 3 2 | 1 1 | 11 | | 0.639540 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.311414 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.087497 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.087497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.183045
Printed all double excitations greater than 0.080588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1155 %
Double Excitation Contribution : 4.8845 %
||T1||/||T2|| : 4.4128
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 | | -0.681575 |
| 3 2 | 1 1 | 11 | | 0.681575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051378 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051378 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068573 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8264 %
Double Excitation Contribution : 86.1736 %
||T1||/||T2|| : 0.4006
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 | | 0.234550 |
| 3 2 | 1 1 | 11 | | 0.234550 |
| 4 1 | 1 5 | 9 | | 0.161425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.188052 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.188052 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.838970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.074368
Printed all double excitations greater than 0.185659
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= 1.098246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986814 26.852569
2 1.000016 27.211818
3 1.099505 29.919054
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= 1.099505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986811 26.852504
2 1.000017 27.211848
3 1.099481 29.918398
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.619589595774158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0300 %
Double Excitation Contribution : 15.9700 %
||T1||/||T2|| : 2.2938
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 | | 0.640579 |
| 3 2 | 1 1 | 11 | | 0.640579 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.307800 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086997 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.183336
Printed all double excitations greater than 0.079925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1357 %
Double Excitation Contribution : 4.8643 %
||T1||/||T2|| : 4.4224
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 | | -0.681648 |
| 3 2 | 1 1 | 11 | | 0.681648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051256 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051256 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068347 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6307 %
Double Excitation Contribution : 86.3693 %
||T1||/||T2|| : 0.3973
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 | | 0.232032 |
| 3 2 | 1 1 | 11 | | 0.232032 |
| 4 1 | 1 5 | 9 | | 0.162755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.187084 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.187084 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.840152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.073840
Printed all double excitations greater than 0.185870
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= 1.000017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987040 26.858728
2 0.999996 27.211280
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.719074350018687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4132 %
Double Excitation Contribution : 15.5868 %
||T1||/||T2|| : 2.3272
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 | | 0.642071 |
| 3 2 | 1 1 | 11 | | 0.642071 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.302532 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086252 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.183753
Printed all double excitations greater than 0.078960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1660 %
Double Excitation Contribution : 4.8340 %
||T1||/||T2|| : 4.4370
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 | | -0.681754 |
| 3 2 | 1 1 | 11 | | 0.681754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.051024 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.051024 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.068038 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.068038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043973
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987070 26.859533
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.732000825022254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4589 %
Double Excitation Contribution : 15.5411 %
||T1||/||T2|| : 2.3312
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 | | 0.642247 |
| 3 2 | 1 1 | 11 | | 0.642247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.301893 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.086183 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.086183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.183803
Printed all double excitations greater than 0.078844
*******************************************************************************
--------------------------
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= 1.138241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9809111872 26.6919511901
2 0.9819176157 26.7193375020
3 1.0723916226 29.1812604658
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.738159326102959
@@ 4 2 -108.737152897630139
@@ 4 3 -108.646678890691717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5906 %
Double Excitation Contribution (+/-): 0.3269 % / 1.0826 %
||T1||/||T2|| : 8.3636
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 | | 0.687595 |
| 3 2 | 1 1 | 11 | | 0.687595 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034456 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1634 %
Double Excitation Contribution (+/-): 0.3835 % / 7.4531 %
||T1||/||T2|| : 3.4294
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 | | -0.669758 |
| 3 2 | 1 1 | 11 | | 0.669758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.229123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7971 %
Double Excitation Contribution (+/-): 2.7804 % / 52.4225 %
||T1||/||T2|| : 0.9008
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 | | -0.466732 |
| 3 2 | 1 1 | 11 | | 0.466732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.217052 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.150884 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.217052 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.622022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.133861
Printed all double excitations greater than 0.148597
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= 1.072392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980880 26.691103
2 0.982214 26.727407
3 1.073672 29.216098
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= 1.073672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980883 26.691172
2 0.982211 26.727317
3 1.073648 29.215452
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.645422360080246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5964 %
Double Excitation Contribution (+/-): 0.3252 % / 1.0784 %
||T1||/||T2|| : 8.3813
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 | | 0.687619 |
| 3 2 | 1 1 | 11 | | 0.687619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034351 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3522 %
Double Excitation Contribution (+/-): 0.3813 % / 7.2665 %
||T1||/||T2|| : 3.4750
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 | | -0.670443 |
| 3 2 | 1 1 | 11 | | 0.670443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.225627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1455 %
Double Excitation Contribution (+/-): 2.7283 % / 53.1262 %
||T1||/||T2|| : 0.8890
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 | | -0.463325 |
| 3 2 | 1 1 | 11 | | 0.463325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.216020 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.216020 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.627811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.132884
Printed all double excitations greater than 0.149472
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= 0.982211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980850 26.690282
2 0.982589 26.737617
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= 0.982589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980851 26.690301
2 0.982590 26.737622
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 -108.736480950386920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.3229 % / 1.0721 %
||T1||/||T2|| : 8.4074
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 | | 0.687642 |
| 3 2 | 1 1 | 11 | | 0.687642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034203 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5946 %
Double Excitation Contribution (+/-): 0.3783 % / 7.0270 %
||T1||/||T2|| : 3.5361
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 | | -0.671324 |
| 3 2 | 1 1 | 11 | | 0.671324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.221088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192452
Printed all double excitations greater than 0.054426
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.980851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980847 26.690212
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.738223225015730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.3229 % / 1.0721 %
||T1||/||T2|| : 8.4074
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 | | 0.687642 |
| 3 2 | 1 1 | 11 | | 0.687642 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.034203 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.034203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.4829487154
Total MP2 energy: -109.7009706832
Total CC2 energy: -109.7018242312
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5437923 | 14.79734 | 119348.606 | 97.63 |
| ^1A1 | 2 | 0.7220188 | 19.64713 | 158464.800 | 97.49 |
| ^1A1 | 3 | 0.7627158 | 20.75455 | 167396.769 | 98.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5247478 | 14.27911 | 115168.829 | 99.37 |
| ^3A1 | 2 | 0.6101946 | 16.60424 | 133922.239 | 99.80 |
| ^3A1 | 3 | 0.6852983 | 18.64792 | 150405.588 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4871500 | 13.25602 | 106917.055 | 97.63 |
| ^1B1 | 2 | 0.6799306 | 18.50185 | 149227.524 | 96.74 |
| ^1B1 | 3 | 0.8352239 | 22.72760 | 183310.458 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4211977 | 11.46137 | 92442.204 | 99.62 |
| ^3B1 | 2 | 0.6665138 | 18.13676 | 146282.877 | 98.88 |
| ^3B1 | 3 | 0.7681800 | 20.90324 | 168596.030 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4871500 | 13.25602 | 106917.055 | 97.63 |
| ^1B2 | 2 | 0.6799306 | 18.50185 | 149227.524 | 96.74 |
| ^1B2 | 3 | 0.8352239 | 22.72760 | 183310.458 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4211977 | 11.46137 | 92442.204 | 99.62 |
| ^3B2 | 2 | 0.6665138 | 18.13676 | 146282.877 | 98.88 |
| ^3B2 | 3 | 0.7681800 | 20.90324 | 168596.030 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0014938 | 27.25203 | 219802.481 | 96.93 |
| ^1A2 | 2 | 1.0035966 | 27.30925 | 220263.997 | 97.27 |
| ^1A2 | 3 | 1.3099395 | 35.64527 | 287498.482 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9833014 | 26.75699 | 215809.714 | 99.13 |
| ^3A2 | 2 | 1.0030888 | 27.29543 | 220152.540 | 98.96 |
| ^3A2 | 3 | 1.2701131 | 34.56154 | 278757.603 | 99.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1580319645
2 ^1A1 -108.9798054695
3 ^1A1 -108.9391084243
1 ^3A1 -109.1770764311
2 ^3A1 -109.0916296061
3 ^3A1 -109.0165259416
1 ^1B1 -109.2146742783
2 ^1B1 -109.0218935986
3 ^1B1 -108.8666003196
1 ^3B1 -109.2806265557
2 ^3B1 -109.0353103945
3 ^3B1 -108.9336441884
1 ^1B2 -109.2146742783
2 ^1B2 -109.0218935986
3 ^1B2 -108.8666003196
1 ^3B2 -109.2806265557
2 ^3B2 -109.0353103945
3 ^3B2 -108.9336441884
1 ^1A2 -108.7003304274
2 ^1A2 -108.6982276064
3 ^1A2 -108.3918847517
1 ^3A2 -108.7185228162
2 ^3A2 -108.6987354447
3 ^3A2 -108.4317111240
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7018242312
Total CCSD energy: -109.7155332934
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5394657 | 14.67961 | 118399.036 | 96.28 |
| ^1A1 | 2 | 0.7200611 | 19.59386 | 158035.145 | 96.72 |
| ^1A1 | 3 | 0.7587918 | 20.64777 | 166535.547 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5218164 | 14.19935 | 114525.466 | 99.08 |
| ^3A1 | 2 | 0.6114091 | 16.63729 | 134188.782 | 99.66 |
| ^3A1 | 3 | 0.6841210 | 18.61588 | 150147.203 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4807465 | 13.08178 | 105511.660 | 95.82 |
| ^1B1 | 2 | 0.6815438 | 18.54575 | 149581.572 | 96.23 |
| ^1B1 | 3 | 0.8327705 | 22.66084 | 182772.002 | 97.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4198496 | 11.42469 | 92146.345 | 99.38 |
| ^3B1 | 2 | 0.6674937 | 18.16343 | 146497.936 | 98.76 |
| ^3B1 | 3 | 0.7658418 | 20.83962 | 168082.850 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4807465 | 13.08178 | 105511.660 | 95.82 |
| ^1B2 | 2 | 0.6815438 | 18.54575 | 149581.572 | 96.23 |
| ^1B2 | 3 | 0.8327705 | 22.66084 | 182772.002 | 97.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4198496 | 11.42469 | 92146.345 | 99.38 |
| ^3B2 | 2 | 0.6674937 | 18.16343 | 146497.936 | 98.76 |
| ^3B2 | 3 | 0.7658418 | 20.83962 | 168082.850 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9913594 | 26.97626 | 217578.239 | 91.51 |
| ^1A2 | 2 | 0.9994802 | 27.19724 | 219360.539 | 96.04 |
| ^1A2 | 3 | 1.1625142 | 31.63362 | 255142.377 | 10.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9797501 | 26.66036 | 215030.294 | 98.86 |
| ^3A2 | 2 | 0.9900962 | 26.94189 | 217301.005 | 96.81 |
| ^3A2 | 3 | 1.1382407 | 30.97310 | 249814.950 | 20.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1760675871
2 ^1A1 -108.9954721825
3 ^1A1 -108.9567415015
1 ^3A1 -109.1937168721
2 ^3A1 -109.1041242076
3 ^3A1 -109.0314122933
1 ^1B1 -109.2347867912
2 ^1B1 -109.0339894985
3 ^1B1 -108.8827627683
1 ^3B1 -109.2956836516
2 ^3B1 -109.0480395781
3 ^3B1 -108.9496914722
1 ^1B2 -109.2347867912
2 ^1B2 -109.0339894985
3 ^1B2 -108.8827627683
1 ^3B2 -109.2956836516
2 ^3B2 -109.0480395781
3 ^3B2 -108.9496914722
1 ^1A2 -108.7241738851
2 ^1A2 -108.7160531263
3 ^1A2 -108.5530190781
1 ^3A2 -108.7357831741
2 ^3A2 -108.7254370556
3 ^3A2 -108.5772926210
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7155332934
Total CC3 energy: -109.7190705133
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5404002 | 14.70504 | 118604.142 | 95.79 |
| ^1A1 | 2 | 0.7203614 | 19.60203 | 158101.060 | 96.14 |
| ^1A1 | 3 | 0.7586834 | 20.64483 | 166511.768 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5230544 | 14.23304 | 114797.182 | 98.97 |
| ^3A1 | 2 | 0.6123500 | 16.66289 | 134395.283 | 99.63 |
| ^3A1 | 3 | 0.6861938 | 18.67228 | 150602.134 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4812743 | 13.09614 | 105627.509 | 95.42 |
| ^1B1 | 2 | 0.6827712 | 18.57915 | 149850.964 | 95.32 |
| ^1B1 | 3 | 0.8319044 | 22.63727 | 182581.907 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4209371 | 11.45428 | 92385.019 | 99.33 |
| ^3B1 | 2 | 0.6688371 | 18.19998 | 146792.777 | 98.47 |
| ^3B1 | 3 | 0.7648206 | 20.81183 | 167858.722 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4812743 | 13.09614 | 105627.509 | 95.42 |
| ^1B2 | 2 | 0.6827712 | 18.57915 | 149850.964 | 95.32 |
| ^1B2 | 3 | 0.8319044 | 22.63727 | 182581.907 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4209371 | 11.45428 | 92385.019 | 99.33 |
| ^3B2 | 2 | 0.6688371 | 18.19998 | 146792.777 | 98.47 |
| ^3B2 | 3 | 0.7648206 | 20.81183 | 167858.722 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9870697 | 26.85953 | 216636.754 | 84.46 |
| ^1A2 | 2 | 0.9999962 | 27.21128 | 219473.787 | 95.17 |
| ^1A2 | 3 | 1.0994809 | 29.91840 | 241308.167 | 13.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9808473 | 26.69021 | 215271.095 | 98.60 |
| ^3A2 | 2 | 0.9825896 | 26.73762 | 215653.480 | 92.59 |
| ^3A2 | 3 | 1.0736482 | 29.21545 | 235638.530 | 44.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1786702746
2 ^1A1 -108.9987090747
3 ^1A1 -108.9603870679
1 ^3A1 -109.1960160634
2 ^3A1 -109.1067205414
3 ^3A1 -109.0328766943
1 ^1B1 -109.2377961638
2 ^1B1 -109.0362992763
3 ^1B1 -108.8871661276
1 ^3B1 -109.2981333885
2 ^3B1 -109.0502334007
3 ^3B1 -108.9542498946
1 ^1B2 -109.2377961638
2 ^1B2 -109.0362992763
3 ^1B2 -108.8871661276
1 ^3B2 -109.2981333885
2 ^3B2 -109.0502334007
3 ^3B2 -108.9542498946
1 ^1A2 -108.7320008250
2 ^1A2 -108.7190743500
3 ^1A2 -108.6195895958
1 ^3A2 -108.7382232250
2 ^3A2 -108.7364809504
3 ^3A2 -108.6454223601
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1125.970 152.974
Date and time (Linux) : Wed Oct 9 14:39:19 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 46 seconds
Total wall time used in DALTON: 2 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 14:39:19 2019
Host name : nazare087.cluster
Reference in New Issue View Git Blame Copy Permalink