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BSE-PES/Data/diatomics/CO/DZ/co_co-10.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:43 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 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 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 -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00108984 0.00277010 0.00924005
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
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:43 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 -106.643879415 5.77D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.895836
@ MULPOP C -0.53; O 0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.914335931 1.84D+00 -1.27D+00 5 1 1 0
Virial theorem: -V/T = 1.846240
@ MULPOP C -0.13; O 0.13;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.016367838 2.96D-01 -1.02D-01 5 1 1 0
Virial theorem: -V/T = 1.868874
@ MULPOP C -0.56; O 0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.023574635 7.52D-02 -7.21D-03 5 1 1 0
Virial theorem: -V/T = 1.869111
@ MULPOP C -0.58; O 0.58;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -108.024071740 1.83D-02 -4.97D-04 5 1 1 0
Virial theorem: -V/T = 1.869096
@ MULPOP C -0.60; O 0.60;
-----------------------------------------------------------------------------
@ 6 -108.024096996 2.01D-03 -2.53D-05 5 1 1 0
Virial theorem: -V/T = 1.869020
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 7 -108.024097390 3.80D-04 -3.94D-07 5 1 1 0
Virial theorem: -V/T = 1.869027
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 8 -108.024097402 3.14D-05 -1.22D-08 5 1 1 0
Virial theorem: -V/T = 1.869024
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 9 -108.024097402 5.41D-06 -1.18D-10 5 1 1 0
Virial theorem: -V/T = 1.869024
@ MULPOP C -0.61; O 0.61;
-----------------------------------------------------------------------------
@ 10 -108.024097402 6.00D-07 -3.24D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.024097402123 6.00D-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 -20.93441935 -11.71403594 -1.55280636 -0.66808028 -0.44670180
0.38398354 0.60035556 1.11929783 1.33482370 1.73365727
2.37398028 2.76231759 3.28400425 4.64591993 5.86665467
11.32278509
2 B1 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255
4.25398221
3 B2 -1.15482413 0.33614297 0.81082080 1.24385905 2.52294255
4.25398221
4 A2 1.33482370 3.28400425
E(LUMO) : 0.33614297 au (symmetry 2)
- E(HOMO) : -0.44670180 au (symmetry 1)
------------------------------------------
gap : 0.78284478 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.024097402123
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.024097402123
@ Final gradient norm: 0.000000600349
Date and time (Linux) : Wed Oct 9 14:36:43 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 -0.0027 -0.9893 0.0905 -0.0924 0.0117 -0.1068 0.0240
2 C :s 0.0274 -0.0118 -0.7840 0.5490 0.5350 -0.2719 -0.2614
3 C :s -0.0122 0.0038 0.3257 -0.3256 0.2729 -2.3562 1.6080
4 C :pz -0.0049 -0.0682 -0.5752 0.8145 -0.7338 -0.2298 0.8180
5 C :pz 0.0008 0.0255 0.2295 -0.3013 0.0835 -1.5013 -1.4140
6 C :dxx -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845
7 C :dyy -0.0043 -0.0065 -0.0447 0.0775 -0.0323 0.0408 -0.0845
8 C :dzz -0.0073 -0.0242 -0.0803 0.1294 -0.0776 -0.0039 -0.1675
9 O :s -1.0030 0.0649 0.0916 -0.0949 0.0377 -0.0498 -0.0030
10 O :s -0.0257 -0.0049 -0.8279 -0.2415 -0.2545 0.1892 0.1310
11 O :s 0.0197 0.0458 0.6246 -0.7679 0.1967 2.7003 -0.7000
12 O :pz 0.0271 0.0623 0.2721 -1.1437 0.1266 0.1840 -0.1438
13 O :pz -0.0162 -0.0394 -0.2694 0.3676 -0.1801 -0.0776 1.0589
14 O :dxx 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151
15 O :dyy 0.0038 0.0098 0.0066 -0.0193 0.0169 -0.0394 0.0151
16 O :dzz -0.0017 -0.0060 -0.0072 0.0093 -0.0173 -0.0375 -0.0254
Orbital 8 9 10 11 12 13 14
1 C :s 0.8014 -0.0000 -0.2629 1.0161 0.3534 0.0000 1.3067
2 C :s 3.4063 -0.0000 -1.1778 4.2838 0.2898 0.0000 2.4509
3 C :s -2.1972 0.0000 -1.3957 -0.6182 -0.2618 -0.0000 -0.7092
4 C :pz -0.4852 -0.0000 -0.5852 -0.1982 0.7994 0.0000 -1.4283
5 C :pz -0.0341 0.0000 -1.1128 0.2742 0.1909 -0.0000 0.7133
6 C :dxx 0.2793 -0.4774 0.2671 0.0895 1.1500 -0.3490 0.6153
7 C :dyy 0.2793 0.4774 0.2671 0.0895 1.1500 0.3490 0.6153
8 C :dzz 0.2800 -0.0000 -0.6469 -0.8200 0.9356 -0.0000 -0.1422
9 O :s 0.1250 0.0000 -0.1070 0.7480 0.4854 -0.0000 1.1318
10 O :s 0.3607 0.0000 -0.9654 2.5011 1.7000 -0.0000 3.5893
11 O :s -2.0921 -0.0000 4.6296 -5.4999 -5.6465 0.0000 -6.2154
12 O :pz -1.1345 -0.0000 -0.0846 0.9309 -0.4843 0.0000 0.0628
13 O :pz 2.8182 0.0000 0.5113 0.8804 1.6073 -0.0000 2.1793
14 O :dxx -0.0753 -0.0401 -0.0747 0.0660 -0.2239 0.5900 0.3490
15 O :dyy -0.0753 0.0401 -0.0747 0.0660 -0.2239 -0.5900 0.3490
16 O :dzz 0.0876 0.0000 -0.1524 0.2390 0.4387 -0.0000 -0.5700
Orbital 15
1 C :s 0.8798
2 C :s 2.8026
3 C :s 0.2073
4 C :pz 1.4722
5 C :pz 0.0854
6 C :dxx 0.1168
7 C :dyy 0.1168
8 C :dzz 0.4415
9 O :s -0.6327
10 O :s -4.1914
11 O :s -3.1690
12 O :pz 0.1565
13 O :pz 0.6072
14 O :dxx 0.8632
15 O :dyy 0.8632
16 O :dzz 0.9480
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878
2 C :px -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605
3 C :dxz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825
4 O :px 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070
5 O :px -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239
6 O :dxz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5812 -0.0257 1.4525 0.3660 -0.8585 3.1878
2 C :py -0.2308 -1.4828 -0.2375 -1.4662 0.0711 -0.9605
3 C :dyz 0.0438 -0.0662 -0.0501 -0.6953 -1.2285 1.0825
4 O :py 0.9126 0.3872 -0.0039 -0.8827 1.4362 -1.6070
5 O :py -0.3505 0.5550 -1.4839 2.1786 -0.1506 -0.8239
6 O :dyz -0.0875 -0.0366 -0.0416 -0.0982 0.4171 1.4398
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9548 -0.6980
2 O :dxy 0.0803 1.1800
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:43 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 : -108.2368196498988624
Iter. 1: Coupled cluster CC2 energy : -108.2367793216134260
Iter. 2: Coupled cluster CC2 energy : -108.2376629846116032
Iter. 3: Coupled cluster CC2 energy : -108.2377469281156692
Iter. 4: Coupled cluster CC2 energy : -108.2377314530871502
Iter. 5: Coupled cluster CC2 energy : -108.2377321597527242
Iter. 6: Coupled cluster CC2 energy : -108.2377324236599065
Iter. 7: Coupled cluster CC2 energy : -108.2377323880588449
Iter. 8: Coupled cluster CC2 energy : -108.2377323795987678
CC2 energy converged to within 0.10D-07 is -108.237732379599
Final 2-norm of the CC vector function: 8.12348335D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total MP2 energy: -108.2368196499
Total CC2 energy: -108.2377323796
+--------------------------------------------+
! 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 0.5301131055 14.4251113885
2 0.6403064373 17.4236244784
3 0.7426697992 20.2090732459
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.707619274098008
@@ 1 2 -107.597425942265758
@@ 1 3 -107.495062580447112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6510 %
Double Excitation Contribution : 2.3490 %
||T1||/||T2|| : 6.4475
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 | | 0.985611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.036544 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.078192 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.049731 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.045463 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.045463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0459 %
Double Excitation Contribution : 2.9541 %
||T1||/||T2|| : 5.7316
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 | | 0.961320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 3 | 34 23 | 584 | -0.034785 |
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.061923 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.051357 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.051725 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.043166 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.040370 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.043166 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.040370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5928 %
Double Excitation Contribution : 1.4072 %
||T1||/||T2|| : 8.3705
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 | | 0.969806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.024500 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.063920 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.031449 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.031449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023725
--------------------------
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 0.5130091404 13.9596888214
2 0.5915751414 16.0975784609
3 0.5993944380 16.3103523465
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.724723239243758
@@ 1 2 -107.646157238229932
@@ 1 3 -107.638337941569873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.1424 % / 0.4724 %
||T1||/||T2|| : 12.7147
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 | | 0.987739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032787 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.025757 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.016664 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022115 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.016664 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7716 %
Double Excitation Contribution (+/-): 0.0611 % / 0.1673 %
||T1||/||T2|| : 20.8999
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 | | 0.208240 |
| 1 1 | 2 5 | 46 | | 0.955580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.012395 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012591 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.009984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199771
Printed all double excitations greater than 0.009559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1283 %
Double Excitation Contribution (+/-): 0.2810 % / 0.5907 %
||T1||/||T2|| : 10.6637
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 | | 0.959224 |
| 1 1 | 2 5 | 46 | | -0.211708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.026664 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.019874 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026676 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.020766 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.019126 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.020766 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.019126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018673
*******************************************************************************
--------------------------
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 0.4761646204 12.9570984341
2 0.6021493267 16.3853166819
3 0.8564180598 23.3043208700
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.761567759155113
@@ 2 2 -107.635583052851345
@@ 2 3 -107.381314319784579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5539 %
Double Excitation Contribution : 2.4461 %
||T1||/||T2|| : 6.3151
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 | | 0.981053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.048142 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099020 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053354 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.033322 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.032864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7479 %
Double Excitation Contribution : 3.2521 %
||T1||/||T2|| : 5.4543
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 | | 0.970405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062223 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046961 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057552 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048667 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.049493 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047318 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.059428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196721
Printed all double excitations greater than 0.036067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5930 %
Double Excitation Contribution : 1.4070 %
||T1||/||T2|| : 8.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.248808 |
| 2 1 | 2 5 | 22 | | 0.950708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029010 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.024438 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.035884 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.027353 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023724
*******************************************************************************
--------------------------
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 0.4198302683 11.4241627324
2 0.5940195784 16.1640949768
3 0.7915156960 21.5382377114
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.817902111344978
@@ 2 2 -107.643712801172853
@@ 2 3 -107.446216683622595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6101 %
Double Excitation Contribution (+/-): 0.0750 % / 0.3149 %
||T1||/||T2|| : 15.9834
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 | | 0.986386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029556 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017235 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015679 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.015708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.3420 % / 0.7917 %
||T1||/||T2|| : 9.3386
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 | | 0.980037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030435 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.024839 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023447 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.024092 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023876 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.021409 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024747 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.021694 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023665 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.029878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6406 %
Double Excitation Contribution (+/-): 0.0893 % / 0.2701 %
||T1||/||T2|| : 16.6509
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 | | 0.957337 |
| 2 1 | 3 5 | 23 | | 0.237366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015572 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.013791 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.018190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011990
*******************************************************************************
--------------------------
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 0.4761646204 12.9570984341
2 0.6021493267 16.3853166819
3 0.8564180598 23.3043208700
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.761567759155128
@@ 3 2 -107.635583052851345
@@ 3 3 -107.381314319784579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5539 %
Double Excitation Contribution : 2.4461 %
||T1||/||T2|| : 6.3151
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 | | 0.981053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.048142 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099020 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053354 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.032864 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.033322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197539
Printed all double excitations greater than 0.031280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7479 %
Double Excitation Contribution : 3.2521 %
||T1||/||T2|| : 5.4543
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 | | 0.970405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062223 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046961 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.049493 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047318 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057552 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048667 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.059428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196721
Printed all double excitations greater than 0.036067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5930 %
Double Excitation Contribution : 1.4070 %
||T1||/||T2|| : 8.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.248808 |
| 3 1 | 2 5 | 22 | | 0.950708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.029010 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.024438 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.027353 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.035884 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.029231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023724
*******************************************************************************
--------------------------
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 0.4198302683 11.4241627324
2 0.5940195784 16.1640949768
3 0.7915156960 21.5382377114
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.817902111344992
@@ 3 2 -107.643712801172867
@@ 3 3 -107.446216683622580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6101 %
Double Excitation Contribution (+/-): 0.0750 % / 0.3149 %
||T1||/||T2|| : 15.9834
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 | | 0.986386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029556 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.017235 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.015708 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.015679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.3420 % / 0.7917 %
||T1||/||T2|| : 9.3386
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 | | 0.980037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030435 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.024839 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024747 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023665 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023447 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.024092 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023876 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.029878 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.021409 |
| 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.021694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6406 %
Double Excitation Contribution (+/-): 0.0893 % / 0.2701 %
||T1||/||T2|| : 16.6509
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 | | 0.957337 |
| 3 1 | 3 5 | 23 | | 0.237366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015572 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.013791 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.018190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011990
*******************************************************************************
--------------------------
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 1.0836533171 29.4877067616
2 1.0875325048 29.5932648299
3 1.3268984649 36.1067439373
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.154079062514271
@@ 4 2 -107.150199874762038
@@ 4 3 -106.910833914650411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6803 %
Double Excitation Contribution : 3.3197 %
||T1||/||T2|| : 5.3966
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 | | 0.690690 |
| 3 2 | 1 1 | 11 | | 0.690690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.046990 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.037850 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051338 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.051338 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.037850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0094 %
Double Excitation Contribution : 2.9906 %
||T1||/||T2|| : 5.6954
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 | | 0.690938 |
| 3 2 | 1 1 | 11 | | -0.690938 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | -0.035489 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051341 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.035489 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196987
Printed all double excitations greater than 0.034587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2011 %
Double Excitation Contribution : 3.7989 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.961826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.153848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
*******************************************************************************
--------------------------
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 1.0695331147 29.1034765081
2 1.0872359607 29.5851954538
3 1.2837018574 34.9313044538
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.168199264945613
@@ 4 2 -107.150496418887087
@@ 4 3 -106.954030522160281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0093 %
Double Excitation Contribution (+/-): 0.3133 % / 0.6774 %
||T1||/||T2|| : 9.9968
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 | | 0.691698 |
| 3 2 | 1 1 | 11 | | 0.691698 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025184 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.025184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8389 %
Double Excitation Contribution (+/-): 0.3452 % / 0.8158 %
||T1||/||T2|| : 9.2265
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 | | 0.697242 |
| 3 2 | 1 1 | 11 | | -0.697242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.023706 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025889 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.025889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7190 %
Double Excitation Contribution (+/-): 0.0557 % / 0.2254 %
||T1||/||T2|| : 18.8375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 9 | | 0.981961 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.011309 |
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.013904 |
| 4 1 1 1 | 1 7 4 3 | 7 29 | (-) 2011 | -0.013482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010602
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 : -108.2377323795987678
Iter. 1: Coupled cluster CCSD energy : -108.2486683560595253
Iter. 2: Coupled cluster CCSD energy : -108.2516622399898267
Iter. 3: Coupled cluster CCSD energy : -108.2516542802806612
Iter. 4: Coupled cluster CCSD energy : -108.2516550544245746
Iter. 5: Coupled cluster CCSD energy : -108.2516549061120656
Iter. 6: Coupled cluster CCSD energy : -108.2516550057657412
Iter. 7: Coupled cluster CCSD energy : -108.2516551153073010
Iter. 8: Coupled cluster CCSD energy : -108.2516551168965435
CCSD energy converged to within 0.10D-07 is -108.251655116897
Final 2-norm of the CC vector function: 1.06022406D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2377323796
Total CCSD energy: -108.2516551169
+--------------------------------------------+
! 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 0.5259424203 14.3116212709
2 0.6395566099 17.4032206370
3 0.7370097242 20.0550547728
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.725712696605640
@@ 1 2 -107.612098506958674
@@ 1 3 -107.514645392655098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3466 %
Double Excitation Contribution : 3.6534 %
||T1||/||T2|| : 5.1353
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 | | 0.978512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.041042 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.105589 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063176 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.051571 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.051571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4276 %
Double Excitation Contribution : 3.5724 %
||T1||/||T2|| : 5.1954
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 | | 0.955879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.067651 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.059148 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.061578 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.038802 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.038348 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.038802 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.038348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3024 %
Double Excitation Contribution : 2.6976 %
||T1||/||T2|| : 6.0058
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 | | 0.960726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.034041 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.104435 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043384 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032849
--------------------------
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 0.5101865352 13.8828818268
2 0.5926846759 16.1277704323
3 0.5983041271 16.2806834760
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.741468581744272
@@ 1 2 -107.658970440960545
@@ 1 3 -107.653350989830130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0904 %
Double Excitation Contribution (+/-): 0.1497 % / 0.7599 %
||T1||/||T2|| : 10.4375
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 | | 0.987628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046169 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030709 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.025809 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.025809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6312 %
Double Excitation Contribution (+/-): 0.0808 % / 0.2881 %
||T1||/||T2|| : 16.4355
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 | | 0.246806 |
| 1 1 | 2 5 | 46 | | 0.945716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012277 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.019325 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0000 %
Double Excitation Contribution (+/-): 0.2840 % / 0.7160 %
||T1||/||T2|| : 9.9500
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 | | 0.951175 |
| 1 1 | 2 5 | 46 | | -0.245007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.026301 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.025338 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.035006 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.020054 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.020054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.020000
*******************************************************************************
--------------------------
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 0.4694899265 12.7754707739
2 0.6033752053 16.4186745334
3 0.8538673186 23.2349116705
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.782165190354121
@@ 2 2 -107.648279911624272
@@ 2 3 -107.397787798306126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
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 | | 0.971114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058312 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.145442 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.069040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2203 %
Double Excitation Contribution : 3.7797 %
||T1||/||T2|| : 5.0455
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 | | 0.966712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062607 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046942 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055251 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048277 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.045112 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045380 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.081328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6509 %
Double Excitation Contribution : 2.3491 %
||T1||/||T2|| : 6.4474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.261248 |
| 2 1 | 2 5 | 22 | | 0.942503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036868 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033162 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.048996 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.034978 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.040188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030654
*******************************************************************************
--------------------------
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 0.4178765365 11.3709989870
2 0.5946191004 16.1804088004
3 0.7890267756 21.4705107433
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.833778580398516
@@ 2 2 -107.657036016467373
@@ 2 3 -107.462628341277849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3473 %
Double Excitation Contribution (+/-): 0.0790 % / 0.5737 %
||T1||/||T2|| : 12.3369
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 | | 0.985060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045690 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023801 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018572 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7327 %
Double Excitation Contribution (+/-): 0.3197 % / 0.9476 %
||T1||/||T2|| : 8.8267
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 | | 0.978444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031787 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.025472 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023051 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.022851 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022869 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.041479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5367 %
||T1||/||T2|| : 12.3867
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 | | 0.955908 |
| 2 1 | 3 5 | 23 | | 0.234930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024688 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025115 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025020 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016094
*******************************************************************************
--------------------------
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 0.4694899265 12.7754707739
2 0.6033752053 16.4186745334
3 0.8538673186 23.2349116705
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.782165190354121
@@ 3 2 -107.648279911624272
@@ 3 3 -107.397787798306126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7002 %
Double Excitation Contribution : 4.2998 %
||T1||/||T2|| : 4.7177
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 | | 0.971114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058312 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.145442 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.069040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2203 %
Double Excitation Contribution : 3.7797 %
||T1||/||T2|| : 5.0455
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 | | 0.966712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.062607 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.046942 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.045112 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045380 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055251 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048277 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.081328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6509 %
Double Excitation Contribution : 2.3491 %
||T1||/||T2|| : 6.4474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.261248 |
| 3 1 | 2 5 | 22 | | 0.942503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.036868 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.033162 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.034978 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.048996 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.040188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030654
*******************************************************************************
--------------------------
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 0.4178765365 11.3709989870
2 0.5946191004 16.1804088004
3 0.7890267756 21.4705107433
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.833778580398516
@@ 3 2 -107.657036016467373
@@ 3 3 -107.462628341277835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3473 %
Double Excitation Contribution (+/-): 0.0790 % / 0.5737 %
||T1||/||T2|| : 12.3369
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 | | 0.985060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045690 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023801 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018838 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.018572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7327 %
Double Excitation Contribution (+/-): 0.3197 % / 0.9476 %
||T1||/||T2|| : 8.8267
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 | | 0.978444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.031787 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.025472 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.022851 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022869 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023051 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.041479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5367 %
||T1||/||T2|| : 12.3867
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 | | 0.955908 |
| 3 1 | 3 5 | 23 | | 0.234930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024688 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025115 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025020 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.016690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016094
*******************************************************************************
--------------------------
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 1.0704482221 29.1283778489
2 1.0827720682 29.4637267607
3 1.1686382633 31.8002647846
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.181206894780161
@@ 4 2 -107.168883048657136
@@ 4 3 -107.083016853615320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5116 %
Double Excitation Contribution : 14.4884 %
||T1||/||T2|| : 2.4294
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 | | 0.647962 |
| 3 2 | 1 1 | 11 | | 0.647962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.291029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.184945
Printed all double excitations greater than 0.076127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6109
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 | | 0.685638 |
| 3 2 | 1 1 | 11 | | -0.685638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.052156 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.052156 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.065567 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.065567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8597 %
Double Excitation Contribution : 85.1403 %
||T1||/||T2|| : 0.4178
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 | | 0.222530 |
| 3 2 | 1 1 | 11 | | 0.222530 |
| 4 1 | 1 5 | 9 | | -0.217078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.240995 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.240995 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.077096
Printed all double excitations greater than 0.184543
*******************************************************************************
--------------------------
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 1.0656064561 28.9966266924
2 1.0674486902 29.0467564330
3 1.1389213709 30.9916270088
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.186048660840214
@@ 4 2 -107.184206426713260
@@ 4 3 -107.112733745986418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6771 %
Double Excitation Contribution (+/-): 0.3065 % / 1.0164 %
||T1||/||T2|| : 8.6367
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 | | 0.691050 |
| 3 2 | 1 1 | 11 | | 0.691050 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.033343 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.033343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0902 %
Double Excitation Contribution (+/-): 0.3537 % / 7.5561 %
||T1||/||T2|| : 3.4121
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 | | 0.672649 |
| 3 2 | 1 1 | 11 | | -0.672649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.230406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9716 %
Double Excitation Contribution (+/-): 5.5454 % / 49.4829 %
||T1||/||T2|| : 0.9040
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 | | 0.469875 |
| 3 2 | 1 1 | 11 | | -0.469875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.264363 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.218610 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.264363 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.564893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.134122
Printed all double excitations greater than 0.148362
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 : -108.2516551168965435
Iter. 1: Coupled cluster CC3 energy : -108.2547996417176108
Iter. 2: Coupled cluster CC3 energy : -108.2548872867014893
Iter. 3: Coupled cluster CC3 energy : -108.2549556151974741
Iter. 4: Coupled cluster CC3 energy : -108.2549597198901807
Iter. 5: Coupled cluster CC3 energy : -108.2549587311852832
Iter. 6: Coupled cluster CC3 energy : -108.2549587539539715
Iter. 7: Coupled cluster CC3 energy : -108.2549587852081601
Iter. 8: Coupled cluster CC3 energy : -108.2549587871139636
CC3 energy converged to within 0.10D-07 is -108.254958787114
Final 2-norm of the CC vector function: 2.12471534D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2516551169
Total CC3 energy: -108.2549587871
+--------------------------------------------+
! 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= 0.737010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5270447194 14.3416163560
2 0.6404985910 17.4288532465
3 0.7361683449 20.0321596756
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.727914067693305
@@ 1 2 -107.614460196081623
@@ 1 3 -107.518790442238469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8075 %
Double Excitation Contribution : 4.1925 %
||T1||/||T2|| : 4.7804
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 | | 0.975786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046506 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112793 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065714 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055330 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5620 %
Double Excitation Contribution : 4.4380 %
||T1||/||T2|| : 4.6403
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 | | 0.949610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.080031 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062959 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.073273 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045874 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution : 3.0092 %
||T1||/||T2|| : 5.6773
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 | | 0.959287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.037881 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.106968 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048875 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
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= 0.736168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527044 14.341608
2 0.640497 17.428821
3 0.736168 20.032158
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 -107.518790521339582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8075 %
Double Excitation Contribution : 4.1925 %
||T1||/||T2|| : 4.7804
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 | | 0.975786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046506 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112793 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065714 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055330 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5620 %
Double Excitation Contribution : 4.4380 %
||T1||/||T2|| : 4.6403
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 | | 0.949611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.080031 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062959 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.073273 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045874 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution : 3.0092 %
||T1||/||T2|| : 5.6773
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 | | 0.959288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 46 35 | 1070 | 0.037881 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.106968 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048875 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
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= 0.640497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527034 14.341333
2 0.640466 17.427959
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.614493053930985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8228 %
Double Excitation Contribution : 4.1772 %
||T1||/||T2|| : 4.7895
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 | | 0.975866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046329 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112579 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065658 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055233 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195778
Printed all double excitations greater than 0.040877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5901 %
Double Excitation Contribution : 4.4099 %
||T1||/||T2|| : 4.6558
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 | | 0.949819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.079614 |
| 1 1 1 1 | 3 1 4 4 | 36 34 | 664 | 0.062864 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.072861 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.045652 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.045652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.527034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.527023 14.341029
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.727935649488501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8397 %
Double Excitation Contribution : 4.1603 %
||T1||/||T2|| : 4.7997
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 | | 0.975951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.046138 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.112343 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.065595 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.055128 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.055128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040794
--------------------------
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= 0.598304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5116228402 13.9219656748
2 0.5940072934 16.1637606855
3 0.6003354523 16.3359586487
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.743335946931111
@@ 1 2 -107.660951493666204
@@ 1 3 -107.654623334764779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1691 % / 0.8560 %
||T1||/||T2|| : 9.8262
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 | | 0.986468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049126 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6078 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3088 %
||T1||/||T2|| : 15.9369
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 | | 0.959903 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012548 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021634 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199607
Printed all double excitations greater than 0.012525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7650 %
Double Excitation Contribution (+/-): 0.3581 % / 0.8768 %
||T1||/||T2|| : 8.9428
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 | | 0.957400 |
| 1 1 | 2 5 | 46 | | -0.209988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.029176 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.030426 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.040808 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023364 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022226
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= 0.600335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511624 13.922009
2 0.594008 16.163783
3 0.600340 16.336074
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 -107.654619088367014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1691 % / 0.8560 %
||T1||/||T2|| : 9.8262
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 | | 0.986467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049125 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6078 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3088 %
||T1||/||T2|| : 15.9375
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 | | 0.959927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012545 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021636 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199607
Printed all double excitations greater than 0.012524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7650 %
Double Excitation Contribution (+/-): 0.3582 % / 0.8768 %
||T1||/||T2|| : 8.9427
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 | | 0.957421 |
| 1 1 | 2 5 | 46 | | -0.209883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.029177 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.030427 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.040808 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.023364 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.023364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022226
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= 0.594008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511619 13.921874
2 0.594006 16.163713
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.660953250277231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1691 % / 0.8560 %
||T1||/||T2|| : 9.8262
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 | | 0.986469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049126 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032419 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027531 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6078 %
Double Excitation Contribution (+/-): 0.0834 % / 0.3088 %
||T1||/||T2|| : 15.9375
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 | | 0.959928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.012545 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021636 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.017420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199607
Printed all double excitations greater than 0.012524
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511607 13.921547
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.743351323675256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1686 % / 0.8540 %
||T1||/||T2|| : 9.8379
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 | | 0.986485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.049057 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.032387 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.027496 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.027496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020225
*******************************************************************************
--------------------------
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= 0.853867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4702887683 12.7972083631
2 0.6046881311 16.4544010623
3 0.8535725115 23.2268895604
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.784670018842263
@@ 2 2 -107.650270656025413
@@ 2 3 -107.401386275653167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2038 %
Double Excitation Contribution : 4.7962 %
||T1||/||T2|| : 4.4553
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 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1815 %
Double Excitation Contribution : 4.8185 %
||T1||/||T2|| : 4.4445
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 | | 0.961174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064706 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052132 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053680 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049229 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.096873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.246138 |
| 2 1 | 2 5 | 22 | | 0.945154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051177 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.036689 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.042330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.853573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470289 12.797206
2 0.604688 16.454392
3 0.853573 23.226892
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 -107.401386173198446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2038 %
Double Excitation Contribution : 4.7962 %
||T1||/||T2|| : 4.4553
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 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1815 %
Double Excitation Contribution : 4.8185 %
||T1||/||T2|| : 4.4445
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 | | 0.961174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064706 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052132 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053680 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049229 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.096873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 17 | | -0.246138 |
| 2 1 | 2 5 | 22 | | 0.945154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.051177 |
| 2 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.036689 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.042330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.604688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470247 12.796069
2 0.604604 16.452104
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.650355065360429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2407 %
Double Excitation Contribution : 4.7593 %
||T1||/||T2|| : 4.4734
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 | | 0.968717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064651 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152026 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195183
Printed all double excitations greater than 0.043632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2671 %
Double Excitation Contribution : 4.7329 %
||T1||/||T2|| : 4.4865
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 | | 0.961626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.075326 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051549 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063990 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051922 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053011 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049016 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.095533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043510
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470229 12.795592
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.784729432998404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2582 %
Double Excitation Contribution : 4.7418 %
||T1||/||T2|| : 4.4821
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 | | 0.968806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064394 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.151780 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043551
*******************************************************************************
--------------------------
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= 0.789027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4193968514 11.4123688596
2 0.5961213273 16.2212864716
3 0.7882328855 21.4489078937
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.835561935724982
@@ 2 2 -107.658837459863662
@@ 2 3 -107.466725901635797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.0894 % / 0.6352 %
||T1||/||T2|| : 11.7057
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 | | 0.984792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019646 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.4073 % / 1.2028 %
||T1||/||T2|| : 7.8172
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 | | 0.976411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027149 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.049314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5968 %
||T1||/||T2|| : 11.7172
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 | | 0.955877 |
| 2 1 | 3 5 | 23 | | 0.236693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
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= 0.788233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419396 11.412354
2 0.596119 16.221228
3 0.788233 21.448912
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 -107.466725734267669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.0894 % / 0.6352 %
||T1||/||T2|| : 11.7057
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 | | 0.984792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019646 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.4073 % / 1.2028 %
||T1||/||T2|| : 7.8172
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 | | 0.976411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027149 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.049314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5968 %
||T1||/||T2|| : 11.7172
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 | | 0.955877 |
| 2 1 | 3 5 | 23 | | 0.236693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
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= 0.596119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419343 11.410906
2 0.596039 16.219053
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.658919535552400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2796 %
Double Excitation Contribution (+/-): 0.0887 % / 0.6316 %
||T1||/||T2|| : 11.7397
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 | | 0.984817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047639 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024492 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019591 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4119 %
Double Excitation Contribution (+/-): 0.4015 % / 1.1866 %
||T1||/||T2|| : 7.8719
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 | | 0.976546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038228 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.027956 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.026890 |
| 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.026787 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.048798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025204
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419300 11.409744
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.835658413543925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.0882 % / 0.6288 %
||T1||/||T2|| : 11.7674
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 | | 0.984834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047538 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024466 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019546 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.019873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
*******************************************************************************
--------------------------
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= 0.853867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4702887683 12.7972083631
2 0.6046881311 16.4544010623
3 0.8535725115 23.2268895604
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.784670018842277
@@ 3 2 -107.650270656025413
@@ 3 3 -107.401386275653195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2038 %
Double Excitation Contribution : 4.7962 %
||T1||/||T2|| : 4.4553
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 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1815 %
Double Excitation Contribution : 4.8185 %
||T1||/||T2|| : 4.4445
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 | | 0.961174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053680 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049229 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064706 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052132 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.096873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.246138 |
| 3 1 | 2 5 | 22 | | 0.945154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.036689 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051177 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.042330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.853573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470289 12.797206
2 0.604688 16.454392
3 0.853573 23.226892
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 -107.401386173198460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2038 %
Double Excitation Contribution : 4.7962 %
||T1||/||T2|| : 4.4553
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 | | 0.968504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.065197 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152533 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1815 %
Double Excitation Contribution : 4.8185 %
||T1||/||T2|| : 4.4445
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 | | 0.961174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.076542 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051909 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053680 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049229 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064706 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052132 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.096873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 17 | | -0.246138 |
| 3 1 | 2 5 | 22 | | 0.945154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038450 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.034246 |
| 3 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.036689 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.051177 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.042330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.604688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470247 12.796069
2 0.604604 16.452104
Converged root to diff. 0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.650355065360429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2407 %
Double Excitation Contribution : 4.7593 %
||T1||/||T2|| : 4.4734
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 | | 0.968717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064651 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.152026 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195183
Printed all double excitations greater than 0.043632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2671 %
Double Excitation Contribution : 4.7329 %
||T1||/||T2|| : 4.4865
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 | | 0.961626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.075326 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.051549 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053011 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049016 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063990 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051922 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.095533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043510
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470229 12.795592
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.784729432998404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2582 %
Double Excitation Contribution : 4.7418 %
||T1||/||T2|| : 4.4821
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 | | 0.968806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064394 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.151780 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.070800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043551
*******************************************************************************
--------------------------
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= 0.789027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4193968514 11.4123688596
2 0.5961213273 16.2212864716
3 0.7882328855 21.4489078937
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.835561935724982
@@ 3 2 -107.658837459863662
@@ 3 3 -107.466725901635812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.0894 % / 0.6352 %
||T1||/||T2|| : 11.7057
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 | | 0.984792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019978 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.4073 % / 1.2028 %
||T1||/||T2|| : 7.8172
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 | | 0.976411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027149 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.049314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5968 %
||T1||/||T2|| : 11.7172
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 | | 0.955877 |
| 3 1 | 3 5 | 23 | | 0.236693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
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= 0.788233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419396 11.412354
2 0.596119 16.221228
3 0.788233 21.448912
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 -107.466725734267683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.0894 % / 0.6352 %
||T1||/||T2|| : 11.7057
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 | | 0.984792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047767 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024525 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019978 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3899 %
Double Excitation Contribution (+/-): 0.4073 % / 1.2028 %
||T1||/||T2|| : 7.8172
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 | | 0.976411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038693 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.028100 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027149 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.027142 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.049314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5968 %
||T1||/||T2|| : 11.7172
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 | | 0.955877 |
| 3 1 | 3 5 | 23 | | 0.236693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.026927 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025973 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025877 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | (-) 1414 | 0.017196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
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= 0.596119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419343 11.410906
2 0.596039 16.219053
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.658919535552400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2796 %
Double Excitation Contribution (+/-): 0.0887 % / 0.6316 %
||T1||/||T2|| : 11.7397
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 | | 0.984817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047639 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024492 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019919 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4119 %
Double Excitation Contribution (+/-): 0.4015 % / 1.1866 %
||T1||/||T2|| : 7.8719
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 | | 0.976546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.038228 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | -0.027956 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.026890 |
| 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.026787 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.048798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025204
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419300 11.409744
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.835658413543925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.0882 % / 0.6288 %
||T1||/||T2|| : 11.7674
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 | | 0.984834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.047538 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.024466 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019873 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
*******************************************************************************
--------------------------
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= 1.168638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0539195676 28.6786102790
2 1.0829940724 29.4697678006
3 1.1108603390 30.2280474878
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.201039219562873
@@ 4 2 -107.171964714736347
@@ 4 3 -107.144098448125305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1274 %
Double Excitation Contribution : 48.8726 %
||T1||/||T2|| : 1.0228
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 | | 0.496905 |
| 3 2 | 1 1 | 11 | | 0.496905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.162102 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.162102 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.597051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.143007
Printed all double excitations greater than 0.139818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0280 %
Double Excitation Contribution : 5.9720 %
||T1||/||T2|| : 3.9680
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 | | 0.680279 |
| 3 2 | 1 1 | 11 | | -0.680279 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060868 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060868 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076524 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0395 %
Double Excitation Contribution : 58.9605 %
||T1||/||T2|| : 0.8343
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 | | 0.444020 |
| 3 2 | 1 1 | 11 | | 0.444020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.351600 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.351600 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.535757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.128124
Printed all double excitations greater than 0.153572
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= 1.110860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.054541 28.695514
2 1.083011 29.470224
3 1.111806 30.253792
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= 1.111806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.054531 28.695259
2 1.083012 29.470248
3 1.111792 30.253388
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.143167212930408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.2443 %
Double Excitation Contribution : 47.7557 %
||T1||/||T2|| : 1.0459
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 | | 0.502486 |
| 3 2 | 1 1 | 11 | | 0.502486 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.157932 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.157932 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.590112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.144560
Printed all double excitations greater than 0.138211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0801 %
Double Excitation Contribution : 5.9199 %
||T1||/||T2|| : 3.9865
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 | | 0.680469 |
| 3 2 | 1 1 | 11 | | -0.680469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060702 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060702 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076312 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2638 %
Double Excitation Contribution : 59.7362 %
||T1||/||T2|| : 0.8210
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 | | 0.439403 |
| 3 2 | 1 1 | 11 | | 0.439403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.347524 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.347524 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.548150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.126908
Printed all double excitations greater than 0.154578
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= 1.083012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.054824 28.703229
2 1.083018 29.470408
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.171941193846067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7896 %
Double Excitation Contribution : 47.2104 %
||T1||/||T2|| : 1.0574
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 | | 0.505192 |
| 3 2 | 1 1 | 11 | | 0.505192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.156006 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.156006 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.586622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.145313
Printed all double excitations greater than 0.137420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1030 %
Double Excitation Contribution : 5.8970 %
||T1||/||T2|| : 3.9947
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 | | 0.680550 |
| 3 2 | 1 1 | 11 | | -0.680550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.060621 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.060621 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.076212 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.076212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194013
Printed all double excitations greater than 0.048567
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.055102 28.710777
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.055102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.055099 28.710707
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.199859681232127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3061 %
Double Excitation Contribution : 46.6939 %
||T1||/||T2|| : 1.0685
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 | | 0.507739 |
| 3 2 | 1 1 | 11 | | 0.507739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.154088 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.154088 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.583335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.146022
Printed all double excitations greater than 0.136666
*******************************************************************************
--------------------------
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= 1.138921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0320231877 28.0827794734
2 1.0666739842 29.0256756120
3 1.0697902425 29.1104733124
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.222935599440191
@@ 4 2 -107.188284802870342
@@ 4 3 -107.185168544626663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0472 %
Double Excitation Contribution (+/-): 3.0617 % / 47.8911 %
||T1||/||T2|| : 0.9811
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 | | 0.490874 |
| 3 2 | 1 1 | 11 | | -0.490874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.239112 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.159675 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.239112 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.563361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.140067
Printed all double excitations greater than 0.142763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0603 %
Double Excitation Contribution (+/-): 0.3955 % / 1.5442 %
||T1||/||T2|| : 7.1102
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 | | 0.688931 |
| 3 2 | 1 1 | 11 | | 0.688931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.034755 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.034755 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038915 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5853 %
Double Excitation Contribution (+/-): 21.0525 % / 19.3622 %
||T1||/||T2|| : 1.2142
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 | | 0.540913 |
| 3 2 | 1 1 | 11 | | -0.540913 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.269710 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.433428 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.269710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.154383
Printed all double excitations greater than 0.127145
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= 1.069790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.033417 28.120715
2 1.066668 29.025523
3 1.071641 29.160840
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= 1.071641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.033385 28.119845
2 1.066673 29.025640
3 1.071599 29.159689
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.183359901109313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8066 %
Double Excitation Contribution (+/-): 2.8033 % / 46.3900 %
||T1||/||T2|| : 1.0163
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 | | 0.499596 |
| 3 2 | 1 1 | 11 | | -0.499596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.231158 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.151801 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.231158 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.557316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.142558
Printed all double excitations greater than 0.140276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1030 %
Double Excitation Contribution (+/-): 0.3935 % / 1.5035 %
||T1||/||T2|| : 7.1913
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 | | 0.689074 |
| 3 2 | 1 1 | 11 | | 0.689074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.032512 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.032512 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038784 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3834 %
Double Excitation Contribution (+/-): 20.4524 % / 19.1642 %
||T1||/||T2|| : 1.2346
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 | | 0.544523 |
| 3 2 | 1 1 | 11 | | -0.544523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.271792 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.426850 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.271792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.155414
Printed all double excitations greater than 0.125883
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= 1.066673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.033439 28.121304
2 1.066661 29.025326
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.188297654343174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8066 %
Double Excitation Contribution (+/-): 2.8033 % / 46.3900 %
||T1||/||T2|| : 1.0163
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 | | 0.499596 |
| 3 2 | 1 1 | 11 | | -0.499596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.231158 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.151801 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.231158 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.557316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.142558
Printed all double excitations greater than 0.140276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1030 %
Double Excitation Contribution (+/-): 0.3935 % / 1.5035 %
||T1||/||T2|| : 7.1913
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 | | 0.689074 |
| 3 2 | 1 1 | 11 | | 0.689074 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.032512 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.032512 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.038784 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.038784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027546
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.033439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034110 28.139565
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.034103 28.139379
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.220855599700741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.7592 %
Double Excitation Contribution (+/-): 2.6687 % / 45.5720 %
||T1||/||T2|| : 1.0358
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 | | 0.504258 |
| 3 2 | 1 1 | 11 | | -0.504258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.226832 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.147536 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.226832 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.553919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.143888
Printed all double excitations greater than 0.138911
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.0240974021
Total MP2 energy: -108.2368196499
Total CC2 energy: -108.2377323796
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5301131 | 14.42511 | 116346.377 | 97.65 |
| ^1A1 | 2 | 0.6403064 | 17.42362 | 140531.018 | 97.05 |
| ^1A1 | 3 | 0.7426698 | 20.20907 | 162997.179 | 98.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5130091 | 13.95969 | 112592.491 | 99.39 |
| ^3A1 | 2 | 0.5915751 | 16.09758 | 129835.735 | 99.77 |
| ^3A1 | 3 | 0.5993944 | 16.31035 | 131551.872 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4761646 | 12.95710 | 104506.054 | 97.55 |
| ^1B1 | 2 | 0.6021493 | 16.38532 | 132156.500 | 96.75 |
| ^1B1 | 3 | 0.8564181 | 23.30432 | 187962.036 | 98.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4198303 | 11.42416 | 92142.093 | 99.61 |
| ^3B1 | 2 | 0.5940196 | 16.16409 | 130372.227 | 98.87 |
| ^3B1 | 3 | 0.7915157 | 21.53824 | 173717.614 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4761646 | 12.95710 | 104506.054 | 97.55 |
| ^1B2 | 2 | 0.6021493 | 16.38532 | 132156.500 | 96.75 |
| ^1B2 | 3 | 0.8564181 | 23.30432 | 187962.036 | 98.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4198303 | 11.42416 | 92142.093 | 99.61 |
| ^3B2 | 2 | 0.5940196 | 16.16409 | 130372.227 | 98.87 |
| ^3B2 | 3 | 0.7915157 | 21.53824 | 173717.614 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0836533 | 29.48771 | 237834.410 | 96.68 |
| ^1A2 | 2 | 1.0875325 | 29.59326 | 238685.793 | 97.01 |
| ^1A2 | 3 | 1.3268985 | 36.10674 | 291220.549 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0695331 | 29.10348 | 234735.384 | 99.01 |
| ^3A2 | 2 | 1.0872360 | 29.58520 | 238620.709 | 98.84 |
| ^3A2 | 3 | 1.2837019 | 34.93130 | 281739.989 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.7076192741
2 ^1A1 -107.5974259423
3 ^1A1 -107.4950625804
1 ^3A1 -107.7247232392
2 ^3A1 -107.6461572382
3 ^3A1 -107.6383379416
1 ^1B1 -107.7615677592
2 ^1B1 -107.6355830529
3 ^1B1 -107.3813143198
1 ^3B1 -107.8179021113
2 ^3B1 -107.6437128012
3 ^3B1 -107.4462166836
1 ^1B2 -107.7615677592
2 ^1B2 -107.6355830529
3 ^1B2 -107.3813143198
1 ^3B2 -107.8179021113
2 ^3B2 -107.6437128012
3 ^3B2 -107.4462166836
1 ^1A2 -107.1540790625
2 ^1A2 -107.1501998748
3 ^1A2 -106.9108339147
1 ^3A2 -107.1681992649
2 ^3A2 -107.1504964189
3 ^3A2 -106.9540305222
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2377323796
Total CCSD energy: -108.2516551169
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5259424 | 14.31162 | 115431.018 | 96.35 |
| ^1A1 | 2 | 0.6395566 | 17.40322 | 140366.450 | 96.43 |
| ^1A1 | 3 | 0.7370097 | 20.05505 | 161754.936 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5101865 | 13.88288 | 111973.001 | 99.09 |
| ^3A1 | 2 | 0.5926847 | 16.12777 | 130079.250 | 99.63 |
| ^3A1 | 3 | 0.5983041 | 16.28068 | 131312.577 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4694899 | 12.77547 | 103041.128 | 95.70 |
| ^1B1 | 2 | 0.6033752 | 16.41867 | 132425.550 | 96.22 |
| ^1B1 | 3 | 0.8538673 | 23.23491 | 187402.213 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4178765 | 11.37100 | 91713.298 | 99.35 |
| ^3B1 | 2 | 0.5946191 | 16.18041 | 130503.807 | 98.73 |
| ^3B1 | 3 | 0.7890268 | 21.47051 | 173171.359 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4694899 | 12.77547 | 103041.128 | 95.70 |
| ^1B2 | 2 | 0.6033752 | 16.41867 | 132425.550 | 96.22 |
| ^1B2 | 3 | 0.8538673 | 23.23491 | 187402.213 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4178765 | 11.37100 | 91713.298 | 99.35 |
| ^3B2 | 2 | 0.5946191 | 16.18041 | 130503.807 | 98.73 |
| ^3B2 | 3 | 0.7890268 | 21.47051 | 173171.359 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0704482 | 29.12838 | 234936.227 | 85.51 |
| ^1A2 | 2 | 1.0827721 | 29.46373 | 237640.998 | 95.51 |
| ^1A2 | 3 | 1.1686383 | 31.80026 | 256486.450 | 14.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0656065 | 28.99663 | 233873.582 | 98.68 |
| ^3A2 | 2 | 1.0674487 | 29.04676 | 234277.906 | 92.09 |
| ^3A2 | 3 | 1.1389214 | 30.99163 | 249964.346 | 44.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.7257126966
2 ^1A1 -107.6120985070
3 ^1A1 -107.5146453927
1 ^3A1 -107.7414685817
2 ^3A1 -107.6589704410
3 ^3A1 -107.6533509898
1 ^1B1 -107.7821651904
2 ^1B1 -107.6482799116
3 ^1B1 -107.3977877983
1 ^3B1 -107.8337785804
2 ^3B1 -107.6570360165
3 ^3B1 -107.4626283413
1 ^1B2 -107.7821651904
2 ^1B2 -107.6482799116
3 ^1B2 -107.3977877983
1 ^3B2 -107.8337785804
2 ^3B2 -107.6570360165
3 ^3B2 -107.4626283413
1 ^1A2 -107.1812068948
2 ^1A2 -107.1688830487
3 ^1A2 -107.0830168536
1 ^3A2 -107.1860486608
2 ^3A2 -107.1842064267
3 ^3A2 -107.1127337460
Total SCF energy: -108.0240974021
Total RSTAR energy: -108.2516551169
Total CC3 energy: -108.2549587871
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5270231 | 14.34103 | 115668.208 | 95.84 |
| ^1A1 | 2 | 0.6404657 | 17.42796 | 140565.979 | 95.59 |
| ^1A1 | 3 | 0.7361683 | 20.03216 | 161570.257 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5116075 | 13.92155 | 112284.858 | 98.98 |
| ^3A1 | 2 | 0.5940055 | 16.16371 | 130369.145 | 99.61 |
| ^3A1 | 3 | 0.6003397 | 16.33607 | 131759.333 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4702294 | 12.79559 | 103203.413 | 95.26 |
| ^1B1 | 2 | 0.6046037 | 16.45210 | 132695.178 | 95.27 |
| ^1B1 | 3 | 0.8535726 | 23.22689 | 187337.533 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4193004 | 11.40974 | 92025.794 | 99.28 |
| ^3B1 | 2 | 0.5960393 | 16.21905 | 130815.494 | 98.41 |
| ^3B1 | 3 | 0.7882331 | 21.44891 | 172997.157 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4702294 | 12.79559 | 103203.413 | 95.26 |
| ^1B2 | 2 | 0.6046037 | 16.45210 | 132695.178 | 95.27 |
| ^1B2 | 3 | 0.8535726 | 23.22689 | 187337.533 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4193004 | 11.40974 | 92025.794 | 99.28 |
| ^3B2 | 2 | 0.5960393 | 16.21905 | 130815.494 | 98.41 |
| ^3B2 | 3 | 0.7882331 | 21.44891 | 172997.157 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0550991 | 28.71071 | 231567.485 | 53.31 |
| ^1A2 | 2 | 1.0830176 | 29.47041 | 237694.885 | 94.10 |
| ^1A2 | 3 | 1.1117916 | 30.25339 | 244010.044 | 40.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 1.0341032 | 28.13938 | 226959.414 | 51.76 |
| ^3A2 | 2 | 1.0666611 | 29.02533 | 234105.057 | 98.10 |
| ^3A2 | 3 | 1.0715989 | 29.15969 | 235188.768 | 60.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.7279356495
2 ^1A1 -107.6144930539
3 ^1A1 -107.5187905213
1 ^3A1 -107.7433513237
2 ^3A1 -107.6609532503
3 ^3A1 -107.6546190884
1 ^1B1 -107.7847294330
2 ^1B1 -107.6503550654
3 ^1B1 -107.4013861732
1 ^3B1 -107.8356584135
2 ^3B1 -107.6589195356
3 ^3B1 -107.4667257343
1 ^1B2 -107.7847294330
2 ^1B2 -107.6503550654
3 ^1B2 -107.4013861732
1 ^3B2 -107.8356584135
2 ^3B2 -107.6589195356
3 ^3B2 -107.4667257343
1 ^1A2 -107.1998596812
2 ^1A2 -107.1719411938
3 ^1A2 -107.1431672129
1 ^3A2 -107.2208555997
2 ^3A2 -107.1882976543
3 ^3A2 -107.1833599011
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1271.302 174.479
Date and time (Linux) : Wed Oct 9 14:39:38 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 12 seconds
Total wall time used in DALTON: 2 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 14:39:38 2019
Host name : nazare087.cluster
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