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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 14:40:22 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.02875826 Isotope 1
6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.058820 0.000000 1.000000 0.000000
IC 11.058820 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 45699.18 MHz ( 1.524361 cm-1)
@ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
-0.177921
Huckel EWMO eigenvalues for symmetry : 2
-0.691926 -0.331174
Huckel EWMO eigenvalues for symmetry : 3
-0.691926 -0.331174
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:22 2019
Host name : nazare070.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -112.495601515 1.82D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.006765
@ MULPOP C 0.40; O -0.40;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.684086338 5.11D-01 -1.88D-01 5 1 1 0
Virial theorem: -V/T = 2.008957
@ MULPOP C 0.05; O -0.05;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.696506989 2.99D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 2.004093
@ MULPOP C 0.29; O -0.29;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.700559356 4.70D-02 -4.05D-03 5 1 1 0
Virial theorem: -V/T = 2.006997
@ MULPOP C 0.23; O -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.700815885 1.20D-02 -2.57D-04 5 1 1 0
Virial theorem: -V/T = 2.006807
@ MULPOP C 0.23; O -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.700839477 5.95D-03 -2.36D-05 5 1 1 0
Virial theorem: -V/T = 2.006771
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 7 -112.700843184 8.42D-04 -3.71D-06 5 1 1 0
Virial theorem: -V/T = 2.006789
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 8 -112.700843284 7.60D-05 -9.99D-08 5 1 1 0
Virial theorem: -V/T = 2.006792
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 9 -112.700843285 5.70D-06 -7.98D-10 5 1 1 0
Virial theorem: -V/T = 2.006791
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 10 -112.700843285 6.97D-07 -4.09D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.700843284873 6.97D-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 -20.67043689 -11.42294920 -1.43044073 -0.79147396 -0.55948786
0.36402091 0.62991331 0.80399377 1.08330655 1.33843472
1.82362587 2.04072955 2.62979864 2.92843025 3.67842575
5.93539795
2 B1 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
3.29565785
3 B2 -0.57899396 0.09994993 0.66642663 1.24241586 1.46475874
3.29565785
4 A2 1.33843472 2.92843025
E(LUMO) : 0.09994993 au (symmetry 3)
- E(HOMO) : -0.55948786 au (symmetry 1)
------------------------------------------
gap : 0.65943779 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.700843284873
@ Nuclear repulsion: 20.000000000000
@ Electronic energy: -132.700843284873
@ Final gradient norm: 0.000000696804
Date and time (Linux) : Wed Oct 9 14:40:22 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0002 -0.0074 0.0159 -0.0045 -0.0786 0.5726
2 C :s 0.0004 0.0028 0.3866 0.7444 0.5307 -0.0858 2.4541
3 C :s 0.0010 0.0021 -0.1442 -0.1864 0.2117 1.4996 -3.3865
4 C :pz 0.0001 0.0039 0.2625 0.1216 -0.6901 0.1946 -0.5859
5 C :pz 0.0006 -0.0014 -0.1049 -0.0963 0.1556 1.5470 0.5664
6 C :dxx -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
7 C :dyy -0.0000 -0.0012 -0.0097 -0.0028 0.0067 -0.0168 0.1651
8 C :dzz -0.0003 -0.0001 0.0253 0.0124 -0.0262 0.0077 0.1836
9 O :s 1.0005 0.0000 -0.0051 -0.0023 -0.0018 0.0646 0.0137
10 O :s 0.0034 0.0011 0.8435 -0.4607 0.0070 -0.1946 0.1136
11 O :s -0.0018 -0.0029 -0.0853 -0.1055 0.0503 -1.5614 0.0985
12 O :pz -0.0020 -0.0004 -0.1771 -0.6163 0.4820 0.2316 0.1199
13 O :pz 0.0018 0.0016 0.0488 0.0504 -0.0102 0.5941 -0.0826
14 O :dxx -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
15 O :dyy -0.0006 0.0001 -0.0021 -0.0026 0.0019 0.0252 0.0005
16 O :dzz -0.0005 -0.0001 0.0103 0.0145 -0.0096 0.0033 -0.0037
Orbital 8 9 10 11 12 13 14
1 C :s -0.2654 0.2098 -0.0000 -0.0312 0.0678 0.1733 0.0000
2 C :s -1.3374 0.7098 -0.0000 -0.0883 -0.3704 2.5167 0.0000
3 C :s 1.3774 0.0849 0.0000 -1.9251 -0.5073 -0.0916 0.0000
4 C :pz -1.4613 0.5031 0.0000 -0.6302 -0.2635 -0.4569 -0.0000
5 C :pz 1.4755 0.0600 0.0000 -1.0920 -0.2679 0.0093 0.0000
6 C :dxx -0.1021 -0.0809 0.4953 0.1288 0.4957 -0.6694 0.0818
7 C :dyy -0.1021 -0.0809 -0.4953 0.1288 0.4957 -0.6694 -0.0818
8 C :dzz 0.1076 0.3071 0.0000 -0.2956 -0.4749 -1.0421 0.0000
9 O :s 0.0489 -0.0594 0.0000 -0.7954 0.2131 0.0879 0.0000
10 O :s 0.3856 -0.4246 0.0000 -3.0537 0.9499 0.3796 0.0000
11 O :s -0.6284 -0.2716 -0.0000 5.9650 -0.3772 0.0909 -0.0000
12 O :pz -0.5898 -0.9588 0.0000 -0.0825 -1.0873 -0.5084 0.0000
13 O :pz 0.0185 1.9477 -0.0000 -1.1864 0.8393 -0.0667 0.0000
14 O :dxx 0.0333 -0.0322 0.0372 -0.1238 0.0445 0.0014 -0.5006
15 O :dyy 0.0333 -0.0322 -0.0372 -0.1238 0.0445 0.0014 0.5006
16 O :dzz -0.0523 -0.0335 -0.0000 -0.2302 0.0629 0.0877 0.0000
Orbital 15
1 C :s 0.2742
2 C :s 1.1767
3 C :s -0.0488
4 C :pz 1.2687
5 C :pz -0.0975
6 C :dxx -0.0701
7 C :dyy -0.0701
8 C :dzz 0.3599
9 O :s 0.2901
10 O :s 1.0549
11 O :s -2.4717
12 O :pz 0.1868
13 O :pz 0.9416
14 O :dxx 0.3486
15 O :dyy 0.3486
16 O :dzz -0.6703
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
2 C :px 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
3 C :dxz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
4 O :px -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
5 O :px -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
6 O :dxz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4027 -0.7181 -1.5462 0.0419 -0.1446 0.2420
2 C :py 0.0343 -0.3438 1.7854 -0.4431 0.3387 0.0694
3 C :dyz -0.0569 0.0107 -0.0441 -0.0808 1.0348 0.5448
4 O :py -0.8022 0.4916 -0.0134 -1.4078 -0.1971 0.0567
5 O :py -0.0156 0.2020 -0.0798 1.8866 -0.3223 -0.3761
6 O :dyz 0.0266 0.0092 0.0365 0.0314 -0.1258 1.0715
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9906 -0.1636
2 O :dxy -0.0745 1.0012
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:40:22 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6704
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4229
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -113.0173448432082353
Iter. 1: Coupled cluster CC2 energy : -113.0156453199205515
Iter. 2: Coupled cluster CC2 energy : -113.0274126485112873
Iter. 3: Coupled cluster CC2 energy : -113.0328798695940122
Iter. 4: Coupled cluster CC2 energy : -113.0326315348412720
Iter. 5: Coupled cluster CC2 energy : -113.0326031548608086
Iter. 6: Coupled cluster CC2 energy : -113.0326224951093934
Iter. 7: Coupled cluster CC2 energy : -113.0326190899133536
Iter. 8: Coupled cluster CC2 energy : -113.0326179814884284
Iter. 9: Coupled cluster CC2 energy : -113.0326180829980842
Iter. 10: Coupled cluster CC2 energy : -113.0326182499673564
Iter. 11: Coupled cluster CC2 energy : -113.0326182720793042
Iter. 12: Coupled cluster CC2 energy : -113.0326182924991087
Iter. 13: Coupled cluster CC2 energy : -113.0326182965862643
CC2 energy converged to within 0.10D-07 is -113.032618296586
Final 2-norm of the CC vector function: 4.85539410D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total MP2 energy: -113.0173448432
Total CC2 energy: -113.0326182966
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3135276556 8.5315214957
2 0.4246626720 11.5556591282
3 0.5964538687 16.2303353840
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.719090641033105
@@ 1 2 -112.607955624557576
@@ 1 3 -112.436164427911365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0740 %
Double Excitation Contribution : 3.9260 %
||T1||/||T2|| : 4.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.686179 |
| 3 3 | 1 1 | 39 | | 0.686179 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.088739 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.088739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9839 %
Double Excitation Contribution : 7.0161 %
||T1||/||T2|| : 3.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.259253 |
| 2 2 | 1 1 | 34 | | 0.632438 |
| 3 3 | 1 1 | 39 | | 0.632438 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.096714 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.159299 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.096714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192856
Printed all double excitations greater than 0.052976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3252 %
Double Excitation Contribution : 4.6748 %
||T1||/||T2|| : 4.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.937643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.066513 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.082454 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.082454 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.054317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043243
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2408735748 6.5545033902
2 0.2731952998 7.4340222664
3 0.5230738940 14.2335647007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.791744721777320
@@ 1 2 -112.759422996815275
@@ 1 3 -112.509544402555463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9432 %
Double Excitation Contribution (+/-): 0.6147 % / 0.4421 %
||T1||/||T2|| : 9.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692512 |
| 3 3 | 1 1 | 39 | | 0.692512 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.059690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7671 %
Double Excitation Contribution (+/-): 0.2394 % / 0.9936 %
||T1||/||T2|| : 8.9503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.693977 |
| 3 3 | 1 1 | 39 | | -0.693977 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.069892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7918 %
Double Excitation Contribution (+/-): 0.3751 % / 0.8331 %
||T1||/||T2|| : 9.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968864 |
| 1 1 | 3 3 | 25 | | -0.205739 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.028749 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037036 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.028749 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021984
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2800194641 7.6197172247
2 0.4865061150 13.2385048171
3 0.6219424785 16.9239157401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.752598832457679
@@ 2 2 -112.546112181538760
@@ 2 3 -112.410675818042805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5978 %
Double Excitation Contribution : 4.4022 %
||T1||/||T2|| : 4.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089461 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.048650 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.108055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.921223 |
| 2 1 | 1 3 | 11 | | 0.194267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.061704 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.066762 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.071012 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158344 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.125117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3939 %
Double Excitation Contribution : 4.6061 %
||T1||/||T2|| : 4.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.958429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.118365 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.097525 |
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.043967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071985336 5.6381589054
2 0.4074813911 11.0881326921
3 0.5851976292 15.9240375262
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.825419762991856
@@ 2 2 -112.625136905467656
@@ 2 3 -112.447420667412842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1380 %
Double Excitation Contribution (+/-): 0.2492 % / 0.6128 %
||T1||/||T2|| : 10.7243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.979409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026252 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.034644 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7964 %
Double Excitation Contribution (+/-): 0.6208 % / 1.5828 %
||T1||/||T2|| : 6.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.971602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039677 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043101 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.043238 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.040062 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.039222 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.053148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7100 %
Double Excitation Contribution (+/-): 0.3376 % / 0.9524 %
||T1||/||T2|| : 8.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.965229 |
| 1 2 | 3 1 | 18 | | -0.199946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.051514 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.039838 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.046458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022716
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2800194641 7.6197172247
2 0.4865061150 13.2385048171
3 0.6219424785 16.9239157401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.752598832457679
@@ 3 2 -112.546112181538760
@@ 3 3 -112.410675818042805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5978 %
Double Excitation Contribution : 4.4022 %
||T1||/||T2|| : 4.6601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.108055 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.048650 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3093 %
Double Excitation Contribution : 8.6907 %
||T1||/||T2|| : 3.2414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.921223 |
| 3 1 | 1 3 | 11 | | 0.194267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.061704 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.071012 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.125117 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.066762 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191112
Printed all double excitations greater than 0.058960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3939 %
Double Excitation Contribution : 4.6061 %
||T1||/||T2|| : 4.5509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.958429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.097525 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.118365 |
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.043967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195340
Printed all double excitations greater than 0.042924
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071985336 5.6381589054
2 0.4074813911 11.0881326921
3 0.5851976292 15.9240375262
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.825419762991856
@@ 3 2 -112.625136905467656
@@ 3 3 -112.447420667412842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1380 %
Double Excitation Contribution (+/-): 0.2492 % / 0.6128 %
||T1||/||T2|| : 10.7243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.979409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026218 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.034644 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7964 %
Double Excitation Contribution (+/-): 0.6208 % / 1.5828 %
||T1||/||T2|| : 6.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.971602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.043238 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053148 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.043101 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.040062 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.039222 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7100 %
Double Excitation Contribution (+/-): 0.3376 % / 0.9524 %
||T1||/||T2|| : 8.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.965229 |
| 1 3 | 3 1 | 20 | | -0.199946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.046458 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.051514 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.039838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022716
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012301078 8.1968882000
2 0.3135277962 8.5315253217
3 0.8465969887 23.0370759308
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.731388188748411
@@ 4 2 -112.719090500428607
@@ 4 3 -112.186021307874896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3418 %
Double Excitation Contribution : 4.6582 %
||T1||/||T2|| : 4.5241
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 | 12 | | -0.683007 |
| 3 2 | 1 1 | 7 | | 0.683010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.079023 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.079023 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.079023 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.079023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3967 %
Double Excitation Contribution : 5.6033 %
||T1||/||T2|| : 4.1045
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 | 12 | | 0.680158 |
| 3 2 | 1 1 | 7 | | 0.680168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.091360 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.084563 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.084562 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.091359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1933 %
Double Excitation Contribution : 8.8067 %
||T1||/||T2|| : 3.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.667124 |
| 3 2 | 2 1 | 8 | | 0.667148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.115213 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.116173 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.115211 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.116171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731912219 7.4339113006
2 0.2980814412 8.1112086235
3 0.8455775372 23.0093352427
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.759427074735967
@@ 4 2 -112.734536855345894
@@ 4 3 -112.187040759435234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7670 %
Double Excitation Contribution (+/-): 0.2394 % / 0.9936 %
||T1||/||T2|| : 8.9500
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 | 12 | | 0.693987 |
| 3 2 | 1 1 | 7 | | 0.693967 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036656 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.033235 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033228 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.036659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.2670 % / 1.2720 %
||T1||/||T2|| : 7.9983
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 | 12 | | 0.694117 |
| 3 2 | 1 1 | 7 | | -0.694075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.043460 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.036548 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036552 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.043458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3471 %
Double Excitation Contribution (+/-): 0.6193 % / 2.0337 %
||T1||/||T2|| : 6.0576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.689244 |
| 3 2 | 2 1 | 8 | | 0.689151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.055962 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.038411 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.056468 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.038416 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.055969 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.056475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032576
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0326182965862643
Iter. 1: Coupled cluster CCSD energy : -113.0026122307729679
Iter. 2: Coupled cluster CCSD energy : -113.0140748665330506
Iter. 3: Coupled cluster CCSD energy : -113.0178870647803109
Iter. 4: Coupled cluster CCSD energy : -113.0182354032712908
Iter. 5: Coupled cluster CCSD energy : -113.0182496376550745
Iter. 6: Coupled cluster CCSD energy : -113.0182014472829479
Iter. 7: Coupled cluster CCSD energy : -113.0181858741293013
Iter. 8: Coupled cluster CCSD energy : -113.0181832934108002
Iter. 9: Coupled cluster CCSD energy : -113.0181821531962356
Iter. 10: Coupled cluster CCSD energy : -113.0181822860545395
Iter. 11: Coupled cluster CCSD energy : -113.0181820409170825
Iter. 12: Coupled cluster CCSD energy : -113.0181820124096674
Iter. 13: Coupled cluster CCSD energy : -113.0181820173552296
CCSD energy converged to within 0.10D-07 is -113.018182017355
Final 2-norm of the CC vector function: 1.26348398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0326182966
Total CCSD energy: -113.0181820174
+--------------------------------------------+
! 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: 1937
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 0.2869045727 7.8070705583
2 0.4445139489 12.0958398508
3 0.6010987527 16.3567291068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.731277444694257
@@ 1 2 -112.573668068434273
@@ 1 3 -112.417083264692053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6782 %
Double Excitation Contribution : 6.3218 %
||T1||/||T2|| : 3.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.676946 |
| 3 3 | 1 1 | 39 | | 0.676946 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.120460 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.120460 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.051341 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6008 %
Double Excitation Contribution : 7.3992 %
||T1||/||T2|| : 3.5376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.304333 |
| 2 2 | 1 1 | 34 | | 0.616856 |
| 3 3 | 1 1 | 39 | | 0.616856 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.112249 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.111828 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.112249 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.076078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.192459
Printed all double excitations greater than 0.054403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7876 %
Double Excitation Contribution : 9.2124 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.897349 |
| 2 2 | 1 1 | 34 | | -0.199784 |
| 3 3 | 1 1 | 39 | | -0.199784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.088287 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.074361 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.061530 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.074361 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.061530 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.081582 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.081582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060704
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.2208277265 6.0090281108
2 0.2547752195 6.9327863842
3 0.5217927561 14.1987031631
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.797354290826888
@@ 1 2 -112.763406797884244
@@ 1 3 -112.496389261297153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8968 %
Double Excitation Contribution (+/-): 0.5674 % / 0.5359 %
||T1||/||T2|| : 9.4681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692057 |
| 3 3 | 1 1 | 39 | | 0.692057 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.057486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5574 %
Double Excitation Contribution (+/-): 0.1661 % / 1.2765 %
||T1||/||T2|| : 8.2654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.692954 |
| 3 3 | 1 1 | 39 | | -0.692954 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.080652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1689 %
Double Excitation Contribution (+/-): 0.2360 % / 1.5951 %
||T1||/||T2|| : 7.3220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.961641 |
| 1 1 | 3 3 | 25 | | -0.221505 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.037447 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.030654 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.037447 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.030654 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.031643 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.031224 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.031643 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.031224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027064
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2769226160 7.5354477000
2 0.4680285149 12.7357037399
3 0.6040573928 16.4372378014
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.741259401368410
@@ 2 2 -112.550153502465321
@@ 2 3 -112.414124624515082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.948212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078070 |
| 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.047873 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.117685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3496 %
Double Excitation Contribution : 24.6504 %
||T1||/||T2|| : 1.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.844600 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.365014 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.171781 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.203956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.173608
Printed all double excitations greater than 0.099298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3770 %
Double Excitation Contribution : 15.6230 %
||T1||/||T2|| : 2.3240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.898373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.131603 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.081814 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.091809 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.238093 |
| 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.093370 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.150269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.183714
Printed all double excitations greater than 0.079052
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2022215100 5.5027272047
2 0.4041989045 10.9988116874
3 0.5311762136 14.4540400328
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.815960507332917
@@ 2 2 -112.613983112863679
@@ 2 3 -112.487005803706694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8796 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9302 %
||T1||/||T2|| : 9.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.976856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.022337 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.037648 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.024679 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.032728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0389 %
Double Excitation Contribution (+/-): 0.3833 % / 2.5778 %
||T1||/||T2|| : 5.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.965872 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.048091 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.040032 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.088856 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.071550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7228 %
Double Excitation Contribution (+/-): 12.4608 % / 67.8164 %
||T1||/||T2|| : 0.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.352995 |
| 1 2 | 3 1 | 18 | | -0.106511 |
| 2 1 | 1 2 | 6 | | 0.188874 |
| 2 1 | 1 3 | 11 | | 0.099782 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.462335 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.325122 |
| 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.182125 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.603910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.088821
Printed all double excitations greater than 0.179195
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2769226160 7.5354477000
2 0.4680285149 12.7357037399
3 0.6040573928 16.4372378014
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.741259401368410
@@ 3 2 -112.550153502465335
@@ 3 3 -112.414124624515082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6969 %
Double Excitation Contribution : 5.3031 %
||T1||/||T2|| : 4.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.948212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.117685 |
| 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.047873 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3496 %
Double Excitation Contribution : 24.6504 %
||T1||/||T2|| : 1.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.844600 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.171781 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.365014 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.203956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.173608
Printed all double excitations greater than 0.099298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3770 %
Double Excitation Contribution : 15.6230 %
||T1||/||T2|| : 2.3240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.898373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.081814 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.131603 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091809 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.150269 |
| 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.093370 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.238093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.183714
Printed all double excitations greater than 0.079052
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.2022215100 5.5027272047
2 0.4041989045 10.9988116874
3 0.5311762136 14.4540400328
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.815960507332917
@@ 3 2 -112.613983112863679
@@ 3 3 -112.487005803706694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8796 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9302 %
||T1||/||T2|| : 9.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.976856 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.024679 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.037648 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.032728 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.022337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0389 %
Double Excitation Contribution (+/-): 0.3833 % / 2.5778 %
||T1||/||T2|| : 5.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.965872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048091 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.088856 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.040032 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.071550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7228 %
Double Excitation Contribution (+/-): 12.4608 % / 67.8164 %
||T1||/||T2|| : 0.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.352995 |
| 1 3 | 3 1 | 20 | | -0.106511 |
| 3 1 | 1 2 | 6 | | 0.188874 |
| 3 1 | 1 3 | 11 | | 0.099782 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.462335 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.325122 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.603910 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.182125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.088821
Printed all double excitations greater than 0.179195
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2825787925 7.6893600928
2 0.2869027808 7.8070217997
3 0.6384185769 17.3722531825
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.735603224836083
@@ 4 2 -112.731279236537389
@@ 4 3 -112.379763440464899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5019 %
Double Excitation Contribution : 6.4981 %
||T1||/||T2|| : 3.7933
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 | 12 | | -0.675971 |
| 3 2 | 1 1 | 7 | | 0.675971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.100492 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.100492 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.100492 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.100492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193393
Printed all double excitations greater than 0.050983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7113 %
Double Excitation Contribution : 9.2887 %
||T1||/||T2|| : 3.1250
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 | 12 | | 0.666141 |
| 3 2 | 1 1 | 7 | | 0.666141 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.064710 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124180 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.112921 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112921 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.190485
Printed all double excitations greater than 0.060955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0291 %
Double Excitation Contribution : 98.9709 %
||T1||/||T2|| : 0.1020
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 | 12 | | 0.034986 |
| 3 2 | 1 1 | 7 | | 0.034986 |
| 4 1 | 1 2 | 3 | | 0.024620 |
| 4 1 | 1 3 | 5 | | -0.084500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.202393 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.926804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.020289
Printed all double excitations greater than 0.198968
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2547697990 6.9326388859
2 0.2740688472 7.4577927015
3 0.5916302562 16.0990782117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.763412218345607
@@ 4 2 -112.744113170143109
@@ 4 3 -112.426551761154201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5572 %
Double Excitation Contribution (+/-): 0.1663 % / 1.2765 %
||T1||/||T2|| : 8.2649
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 | 12 | | 0.692955 |
| 3 2 | 1 1 | 7 | | 0.692954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045433 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035219 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035219 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8216 %
Double Excitation Contribution (+/-): 0.1765 % / 2.0019 %
||T1||/||T2|| : 6.7011
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 | 12 | | 0.691464 |
| 3 2 | 1 1 | 7 | | -0.691463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.033677 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.057725 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.041271 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.041271 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1769 %
Double Excitation Contribution (+/-): 7.1908 % / 91.6323 %
||T1||/||T2|| : 0.1091
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 | 12 | | 0.075530 |
| 3 2 | 1 1 | 7 | | -0.075530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.207289 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.251404 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.885425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.021697
Printed all double excitations greater than 0.198820
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -113.0181820173552296
Iter. 1: Coupled cluster CC3 energy : -113.0388494997237245
Iter. 2: Coupled cluster CC3 energy : -113.0361806988778000
Iter. 3: Coupled cluster CC3 energy : -113.0369924925376779
Iter. 4: Coupled cluster CC3 energy : -113.0372325593214242
Iter. 5: Coupled cluster CC3 energy : -113.0372302026406999
Iter. 6: Coupled cluster CC3 energy : -113.0372449470802536
Iter. 7: Coupled cluster CC3 energy : -113.0372453410097648
Iter. 8: Coupled cluster CC3 energy : -113.0372455107966090
Iter. 9: Coupled cluster CC3 energy : -113.0372454966888256
Iter. 10: Coupled cluster CC3 energy : -113.0372454759728100
Iter. 11: Coupled cluster CC3 energy : -113.0372454787392087
CC3 energy converged to within 0.10D-07 is -113.037245478739
Final 2-norm of the CC vector function: 9.56997491D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0181820174
Total CC3 energy: -113.0372454787
+--------------------------------------------+
! 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: 1937
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= 0.601099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896656254 7.8822026247
2 0.4395672742 11.9612339832
3 0.5590159788 15.2115985787
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.747579853356811
@@ 1 2 -112.597678204583872
@@ 1 3 -112.478229499936987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0219 %
Double Excitation Contribution : 7.9781 %
||T1||/||T2|| : 3.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.671183 |
| 3 3 | 1 1 | 39 | | 0.671183 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.139776 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.056718 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.139776 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.056718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191856
Printed all double excitations greater than 0.056491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9802 %
Double Excitation Contribution : 12.0198 %
||T1||/||T2|| : 2.7055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.308354 |
| 2 2 | 1 1 | 34 | | 0.597672 |
| 3 3 | 1 1 | 39 | | 0.597672 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148465 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.159141 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148465 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.110879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.187595
Printed all double excitations greater than 0.069339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7360 %
Double Excitation Contribution : 98.2640 %
||T1||/||T2|| : 0.1329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 2 | 16 | | 0.034350 |
| 1 1 | 5 3 | 27 | | -0.091486 |
| 2 2 | 1 1 | 34 | | -0.061652 |
| 3 3 | 1 1 | 39 | | 0.061652 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.231090 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.613166 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.231090 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.613166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.026351
Printed all double excitations greater than 0.198256
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= 0.559016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289813 7.886208
2 0.439379 11.956103
3 0.560412 15.249592
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= 0.560412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289811 7.886156
2 0.439380 11.956136
3 0.560366 15.248337
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.476879392254006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0780 %
Double Excitation Contribution : 7.9220 %
||T1||/||T2|| : 3.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.671391 |
| 3 3 | 1 1 | 39 | | 0.671391 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.139084 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.056393 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.139084 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.056393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.191915
Printed all double excitations greater than 0.056292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1745 %
Double Excitation Contribution : 11.8255 %
||T1||/||T2|| : 2.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.307255 |
| 2 2 | 1 1 | 34 | | 0.598803 |
| 3 3 | 1 1 | 39 | | 0.598803 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.147119 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.156694 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.147119 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.110326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7315 %
Double Excitation Contribution : 98.2685 %
||T1||/||T2|| : 0.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 5 2 | 16 | | 0.034390 |
| 1 1 | 5 3 | 27 | | -0.091803 |
| 2 2 | 1 1 | 34 | | -0.061232 |
| 3 3 | 1 1 | 39 | | 0.061232 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | -0.230076 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.613371 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.230076 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.613371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.026317
Printed all double excitations greater than 0.198261
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= 0.439380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290209 7.896991
2 0.439002 11.945849
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= 0.439002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290210 7.897003
2 0.439001 11.945817
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.598244756911541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2229 %
Double Excitation Contribution : 7.7771 %
||T1||/||T2|| : 3.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.671927 |
| 3 3 | 1 1 | 39 | | 0.671927 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.137286 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.137286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192065
Printed all double excitations greater than 0.055775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6640 %
Double Excitation Contribution : 11.3360 %
||T1||/||T2|| : 2.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.304379 |
| 2 2 | 1 1 | 34 | | 0.601651 |
| 3 3 | 1 1 | 39 | | 0.601651 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.143659 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.150624 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.143659 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.108657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.188323
Printed all double excitations greater than 0.067338
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290659 7.909240
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290659 7.909226
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.746586760674262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3756 %
Double Excitation Contribution : 7.6244 %
||T1||/||T2|| : 3.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.672490 |
| 3 3 | 1 1 | 39 | | 0.672490 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.135389 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.135389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055225
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.521793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295791558 6.2471666147
2 0.2612148808 7.1080184824
3 0.5111650733 13.9095092037
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.807666322952088
@@ 1 2 -112.776030597955994
@@ 1 3 -112.526080405459922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5366 %
Double Excitation Contribution (+/-): 0.8694 % / 0.5939 %
||T1||/||T2|| : 8.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691100 |
| 3 3 | 1 1 | 39 | | 0.691100 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.075771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.1779 % / 1.7643 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691419 |
| 3 3 | 1 1 | 39 | | -0.691419 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.101099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5972 %
Double Excitation Contribution (+/-): 0.2778 % / 2.1250 %
||T1||/||T2|| : 6.3733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.959563 |
| 1 1 | 3 3 | 25 | | -0.214203 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.042392 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.035625 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.042392 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035625 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.042731 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039088 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.042731 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.031002
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= 0.511165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229568 6.246870
2 0.261222 7.108199
3 0.511236 13.911443
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.526009353695343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5396 %
Double Excitation Contribution (+/-): 0.8668 % / 0.5935 %
||T1||/||T2|| : 8.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691108 |
| 3 3 | 1 1 | 39 | | 0.691108 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.075638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0615 %
Double Excitation Contribution (+/-): 0.1777 % / 1.7608 %
||T1||/||T2|| : 7.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691429 |
| 3 3 | 1 1 | 39 | | -0.691429 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.100966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5985 %
Double Excitation Contribution (+/-): 0.2775 % / 2.1241 %
||T1||/||T2|| : 6.3749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.959574 |
| 1 1 | 3 3 | 25 | | -0.214213 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.042362 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.035623 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.042362 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.035623 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.042735 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039076 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.042735 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030994
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= 0.261222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229242 6.238002
2 0.261334 7.111270
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= 0.261334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229243 6.238011
2 0.261335 7.111277
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.775910855822673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6101 %
Double Excitation Contribution (+/-): 0.7999 % / 0.5900 %
||T1||/||T2|| : 8.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691352 |
| 3 3 | 1 1 | 39 | | 0.691352 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1544 %
Double Excitation Contribution (+/-): 0.1767 % / 1.6689 %
||T1||/||T2|| : 7.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691766 |
| 3 3 | 1 1 | 39 | | -0.691766 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.097046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027171
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229211 6.237154
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.808034264043641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6172 %
Double Excitation Contribution (+/-): 0.7933 % / 0.5895 %
||T1||/||T2|| : 8.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.691375 |
| 3 3 | 1 1 | 39 | | 0.691375 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023519
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.604057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2729299043 7.4268004880
2 0.4436876739 12.0733557636
3 0.5660291243 15.4024359762
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.764315574448233
@@ 2 2 -112.593557804842035
@@ 2 3 -112.471216354407161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0601 %
Double Excitation Contribution : 6.9399 %
||T1||/||T2|| : 3.6619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.100246 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.143295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0354 %
Double Excitation Contribution : 41.9646 %
||T1||/||T2|| : 1.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.746199 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.477065 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.237115 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.284326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.152362
Printed all double excitations greater than 0.129560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2002 %
Double Excitation Contribution : 74.7998 %
||T1||/||T2|| : 0.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.245265 |
| 2 1 | 1 2 | 6 | | 0.405914 |
| 2 1 | 1 3 | 11 | | 0.120503 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.189279 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.511144 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.581177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.100400
Printed all double excitations greater than 0.172974
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= 0.566029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273148 7.432744
2 0.444300 12.090027
3 0.567020 15.429411
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= 0.567020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273143 7.432599
2 0.444283 12.089564
3 0.567001 15.428880
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.470244564272690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0989 %
Double Excitation Contribution : 6.9011 %
||T1||/||T2|| : 3.6729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099617 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.142663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.3504 %
Double Excitation Contribution : 41.6496 %
||T1||/||T2|| : 1.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.748124 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.475382 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.235548 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.283723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.152775
Printed all double excitations greater than 0.129073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3369 %
Double Excitation Contribution : 74.6631 %
||T1||/||T2|| : 0.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.250241 |
| 2 1 | 1 2 | 6 | | 0.404414 |
| 2 1 | 1 3 | 11 | | 0.120492 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.192515 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.509187 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.580163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.100672
Printed all double excitations greater than 0.172816
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= 0.444283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273808 7.450692
2 0.446099 12.138968
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= 0.446099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273799 7.450454
2 0.446072 12.138226
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.591173855593496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2109 %
Double Excitation Contribution : 6.7891 %
||T1||/||T2|| : 3.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.097819 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.140840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2791 %
Double Excitation Contribution : 40.7209 %
||T1||/||T2|| : 1.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.753742 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.470388 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.231005 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.281596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.153986
Printed all double excitations greater than 0.127626
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274632 7.473112
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274628 7.473019
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.762617070874199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3445 %
Double Excitation Contribution : 6.6555 %
||T1||/||T2|| : 3.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.944850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095720 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.138645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193230
Printed all double excitations greater than 0.051596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.531176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1979365396 5.3861272271
2 0.3978375888 10.8257114824
3 0.4698415667 12.7850393897
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.839308939181279
@@ 2 2 -112.639407889924158
@@ 2 3 -112.567403912023323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4913 %
Double Excitation Contribution (+/-): 0.2597 % / 1.2491 %
||T1||/||T2|| : 8.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028844 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046184 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.035095 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1389 %
Double Excitation Contribution (+/-): 0.9991 % / 5.8620 %
||T1||/||T2|| : 3.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.941317 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.073781 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.078896 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.142574 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.132763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193017
Printed all double excitations greater than 0.052388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5952 %
Double Excitation Contribution (+/-): 12.7409 % / 66.6640 %
||T1||/||T2|| : 0.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.116016 |
| 2 1 | 1 2 | 6 | | 0.396246 |
| 2 1 | 1 3 | 11 | | 0.126499 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.477813 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.332444 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.599981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.090764
Printed all double excitations greater than 0.178219
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= 0.469842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198345 5.397238
2 0.398236 10.836559
3 0.471304 12.824837
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= 0.471304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198337 5.397036
2 0.398243 10.836748
3 0.471272 12.823965
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.565973431684654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5020 %
Double Excitation Contribution (+/-): 0.2576 % / 1.2405 %
||T1||/||T2|| : 8.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028606 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045934 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034956 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3323 %
Double Excitation Contribution (+/-): 0.9583 % / 5.7093 %
||T1||/||T2|| : 3.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.942681 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.072486 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.076987 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.140493 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.130829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193217
Printed all double excitations greater than 0.051644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1903 %
Double Excitation Contribution (+/-): 12.8222 % / 66.9876 %
||T1||/||T2|| : 0.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.118232 |
| 2 1 | 1 2 | 6 | | 0.390424 |
| 2 1 | 1 3 | 11 | | 0.126603 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.477745 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.333500 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.601968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.089867
Printed all double excitations greater than 0.178673
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= 0.398243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198794 5.409448
2 0.398671 10.848396
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= 0.398671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198792 5.409395
2 0.398674 10.848460
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.638571893919021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5140 %
Double Excitation Contribution (+/-): 0.2555 % / 1.2305 %
||T1||/||T2|| : 8.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028351 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.045646 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034759 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5375 %
Double Excitation Contribution (+/-): 0.9180 % / 5.5445 %
||T1||/||T2|| : 3.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.944137 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.071162 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.075069 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.138132 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.128701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193430
Printed all double excitations greater than 0.050843
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199891 5.439316
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199887 5.439206
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.837358331946263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5444 %
Double Excitation Contribution (+/-): 0.2506 % / 1.2050 %
||T1||/||T2|| : 8.2279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027731 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044922 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034253 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.043104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024130
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.604057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2729299043 7.4268004880
2 0.4436876739 12.0733557636
3 0.5660291243 15.4024359762
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.764315574448233
@@ 3 2 -112.593557804842021
@@ 3 3 -112.471216354407176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0601 %
Double Excitation Contribution : 6.9399 %
||T1||/||T2|| : 3.6619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.143295 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.100246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0354 %
Double Excitation Contribution : 41.9646 %
||T1||/||T2|| : 1.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.746199 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.237115 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.477065 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.284326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.152362
Printed all double excitations greater than 0.129560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2002 %
Double Excitation Contribution : 74.7998 %
||T1||/||T2|| : 0.5804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.245265 |
| 3 1 | 1 2 | 6 | | 0.405914 |
| 3 1 | 1 3 | 11 | | 0.120503 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.189279 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.581177 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.511144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.100400
Printed all double excitations greater than 0.172974
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= 0.566029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273148 7.432744
2 0.444300 12.090027
3 0.567020 15.429411
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= 0.567020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273143 7.432599
2 0.444283 12.089564
3 0.567001 15.428880
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.470244564272690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0989 %
Double Excitation Contribution : 6.9011 %
||T1||/||T2|| : 3.6729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.142663 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.099617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.3504 %
Double Excitation Contribution : 41.6496 %
||T1||/||T2|| : 1.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.748124 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.235548 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.475382 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.283723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.152775
Printed all double excitations greater than 0.129073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3369 %
Double Excitation Contribution : 74.6631 %
||T1||/||T2|| : 0.5825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.250241 |
| 3 1 | 1 2 | 6 | | 0.404414 |
| 3 1 | 1 3 | 11 | | 0.120492 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.192515 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.580163 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.509187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.100672
Printed all double excitations greater than 0.172816
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= 0.444283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273808 7.450692
2 0.446099 12.138968
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= 0.446099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273799 7.450454
2 0.446072 12.138226
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.591173855593496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2109 %
Double Excitation Contribution : 6.7891 %
||T1||/||T2|| : 3.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.140840 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.097819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193092
Printed all double excitations greater than 0.052112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2791 %
Double Excitation Contribution : 40.7209 %
||T1||/||T2|| : 1.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.753742 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.231005 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.470388 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.281596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.153986
Printed all double excitations greater than 0.127626
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274632 7.473112
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274628 7.473019
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.762617070874199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3445 %
Double Excitation Contribution : 6.6555 %
||T1||/||T2|| : 3.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.944850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.138645 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.095720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193230
Printed all double excitations greater than 0.051596
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.531176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1979365396 5.3861272271
2 0.3978375888 10.8257114824
3 0.4698415667 12.7850393897
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.839308939181279
@@ 3 2 -112.639407889924144
@@ 3 3 -112.567403912023323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4913 %
Double Excitation Contribution (+/-): 0.2597 % / 1.2491 %
||T1||/||T2|| : 8.0797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975228 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.035095 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046184 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044559 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1389 %
Double Excitation Contribution (+/-): 0.9991 % / 5.8620 %
||T1||/||T2|| : 3.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.941317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.073781 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.142574 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.078896 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.132763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193017
Printed all double excitations greater than 0.052388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5952 %
Double Excitation Contribution (+/-): 12.7409 % / 66.6640 %
||T1||/||T2|| : 0.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.116016 |
| 3 1 | 1 2 | 6 | | 0.396246 |
| 3 1 | 1 3 | 11 | | 0.126499 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.477813 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.332444 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.599981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.090764
Printed all double excitations greater than 0.178219
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= 0.469842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198345 5.397238
2 0.398236 10.836559
3 0.471304 12.824837
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= 0.471304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198337 5.397036
2 0.398243 10.836748
3 0.471272 12.823965
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.565973431684654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5020 %
Double Excitation Contribution (+/-): 0.2576 % / 1.2405 %
||T1||/||T2|| : 8.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975306 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034956 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.045934 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044275 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3323 %
Double Excitation Contribution (+/-): 0.9583 % / 5.7093 %
||T1||/||T2|| : 3.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.942681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.072486 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.140493 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.076987 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.130829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193217
Printed all double excitations greater than 0.051644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1903 %
Double Excitation Contribution (+/-): 12.8222 % / 66.9876 %
||T1||/||T2|| : 0.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.118232 |
| 3 1 | 1 2 | 6 | | 0.390424 |
| 3 1 | 1 3 | 11 | | 0.126603 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.477745 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.333500 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.601968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.089867
Printed all double excitations greater than 0.178673
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= 0.398243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198794 5.409448
2 0.398671 10.848396
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= 0.398671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198792 5.409395
2 0.398674 10.848460
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.638571893919021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5140 %
Double Excitation Contribution (+/-): 0.2555 % / 1.2305 %
||T1||/||T2|| : 8.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975396 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034759 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.045646 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043949 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5375 %
Double Excitation Contribution (+/-): 0.9180 % / 5.5445 %
||T1||/||T2|| : 3.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.944137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.071162 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.138132 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.075069 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.128701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.193430
Printed all double excitations greater than 0.050843
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199891 5.439316
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199887 5.439206
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.837358331946263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5444 %
Double Excitation Contribution (+/-): 0.2506 % / 1.2050 %
||T1||/||T2|| : 8.2279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975607 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034253 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.044922 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.043104 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024130
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.638419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858748255 7.7790497126
2 0.2895299538 7.8785108143
3 0.5577380618 15.1768246869
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.751370653241665
@@ 4 2 -112.747715524895725
@@ 4 3 -112.479507416984006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0446 %
Double Excitation Contribution : 8.9554 %
||T1||/||T2|| : 3.1885
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 | 12 | | -0.667207 |
| 3 2 | 1 1 | 7 | | 0.667207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.123430 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.123430 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.123430 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.123430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.190835
Printed all double excitations greater than 0.059851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0592 %
Double Excitation Contribution : 11.9408 %
||T1||/||T2|| : 2.7156
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 | 12 | | 0.656570 |
| 3 2 | 1 1 | 7 | | 0.656570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.079404 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.143917 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.130907 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.130907 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.143917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.187680
Printed all double excitations greater than 0.069111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9741 %
Double Excitation Contribution : 99.0259 %
||T1||/||T2|| : 0.0992
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 | 12 | | 0.046429 |
| 3 2 | 1 1 | 7 | | 0.046429 |
| 4 1 | 1 2 | 3 | | 0.025672 |
| 4 1 | 1 3 | 5 | | -0.068214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.019740
Printed all double excitations greater than 0.199023
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286058 7.784026
2 0.289818 7.886362
3 0.560453 15.250714
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286049 7.783776
2 0.289807 7.886056
3 0.560365 15.248308
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.476880441623479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2037 %
Double Excitation Contribution : 8.7963 %
||T1||/||T2|| : 3.2200
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 | 12 | | -0.667797 |
| 3 2 | 1 1 | 7 | | 0.667797 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.121994 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.121994 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.121994 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.121994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.191001
Printed all double excitations greater than 0.059317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2315 %
Double Excitation Contribution : 11.7685 %
||T1||/||T2|| : 2.7381
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 | 12 | | 0.657219 |
| 3 2 | 1 1 | 7 | | 0.657219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.078650 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.142624 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.129695 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.129695 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.142624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.187863
Printed all double excitations greater than 0.068610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9686 %
Double Excitation Contribution : 99.0314 %
||T1||/||T2|| : 0.0989
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 | 12 | | 0.045798 |
| 3 2 | 1 1 | 7 | | 0.045798 |
| 4 1 | 1 2 | 3 | | 0.025719 |
| 4 1 | 1 3 | 5 | | -0.068664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.019684
Printed all double excitations greater than 0.199029
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286629 7.799563
2 0.290657 7.909177
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286627 7.799506
2 0.290654 7.909103
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.746591269318145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6357 %
Double Excitation Contribution : 8.3643 %
||T1||/||T2|| : 3.3099
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 | 12 | | -0.669392 |
| 3 2 | 1 1 | 7 | | 0.669392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118045 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118045 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.118045 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.118045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7074 %
Double Excitation Contribution : 11.2926 %
||T1||/||T2|| : 2.8027
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 | 12 | | 0.659002 |
| 3 2 | 1 1 | 7 | | 0.659002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.076552 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.138974 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.126368 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.126368 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.138974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188369
Printed all double excitations greater than 0.067209
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286637 7.799777
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.750608949429861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6357 %
Double Excitation Contribution : 8.3643 %
||T1||/||T2|| : 3.3099
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 | 12 | | -0.669392 |
| 3 2 | 1 1 | 7 | | 0.669392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.118045 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118045 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.118045 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.118045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057842
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.591630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2612020871 7.1076703480
2 0.2776137545 7.5542545347
3 0.5074924248 13.8095713553
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.776043391658234
@@ 4 2 -112.759631724275877
@@ 4 3 -112.529753053924864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0251 %
Double Excitation Contribution (+/-): 0.1782 % / 1.7967 %
||T1||/||T2|| : 7.0453
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 | 12 | | 0.691300 |
| 3 2 | 1 1 | 7 | | 0.691300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057638 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044818 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044818 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1082 %
Double Excitation Contribution (+/-): 0.1985 % / 2.6933 %
||T1||/||T2|| : 5.7949
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 | 12 | | 0.689168 |
| 3 2 | 1 1 | 7 | | -0.689168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042830 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.069429 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.049519 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049519 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9404 %
Double Excitation Contribution (+/-): 8.0655 % / 89.9941 %
||T1||/||T2|| : 0.1407
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 | 12 | | 0.096948 |
| 3 2 | 1 1 | 7 | | -0.096948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.199154 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268816 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.027860
Printed all double excitations greater than 0.198050
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261219 7.108138
2 0.277822 7.559915
3 0.510449 13.890021
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261228 7.108380
2 0.277828 7.560081
3 0.510348 13.887286
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261228 7.108372
2 0.277828 7.560076
3 0.510352 13.887379
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.526893680723660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0642 %
Double Excitation Contribution (+/-): 0.1777 % / 1.7581 %
||T1||/||T2|| : 7.1175
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 | 12 | | 0.691440 |
| 3 2 | 1 1 | 7 | | 0.691440 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056801 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.044044 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044044 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.056801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1592 %
Double Excitation Contribution (+/-): 0.1975 % / 2.6433 %
||T1||/||T2|| : 5.8481
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 | 12 | | 0.689353 |
| 3 2 | 1 1 | 7 | | -0.689353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.042328 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.068598 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.048807 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.048807 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.068598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8933 %
Double Excitation Contribution (+/-): 8.0436 % / 90.0630 %
||T1||/||T2|| : 0.1389
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 | 12 | | 0.095775 |
| 3 2 | 1 1 | 7 | | -0.095775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.200263 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.268397 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.865984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.027520
Printed all double excitations greater than 0.198098
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261325 7.111003
2 0.278359 7.574547
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261326 7.111034
2 0.278360 7.574570
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.758885133943664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1492 %
Double Excitation Contribution (+/-): 0.1768 % / 1.6740 %
||T1||/||T2|| : 7.2822
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 | 12 | | 0.691747 |
| 3 2 | 1 1 | 7 | | 0.691747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054924 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042342 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042342 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution (+/-): 0.1957 % / 2.5325 %
||T1||/||T2|| : 5.9711
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 | 12 | | 0.689762 |
| 3 2 | 1 1 | 7 | | -0.689762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.041266 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.066698 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.047218 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.047218 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.066698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033035
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261334 7.111260
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.775911457281055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1531 %
Double Excitation Contribution (+/-): 0.1766 % / 1.6703 %
||T1||/||T2|| : 7.2900
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 | 12 | | 0.691758 |
| 3 2 | 1 1 | 7 | | 0.691758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.054848 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.042270 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.042270 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.054848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027180
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7008432849
Total MP2 energy: -113.0173448432
Total CC2 energy: -113.0326182966
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3135277 | 8.53152 | 68811.366 | 96.07 |
| ^1A1 | 2 | 0.4246627 | 11.55566 | 93202.683 | 92.98 |
| ^1A1 | 3 | 0.5964539 | 16.23034 | 130906.492 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2408736 | 6.55450 | 52865.639 | 98.94 |
| ^3A1 | 2 | 0.2731953 | 7.43402 | 59959.437 | 98.77 |
| ^3A1 | 3 | 0.5230739 | 14.23356 | 114801.449 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2800195 | 7.61972 | 61457.168 | 95.60 |
| ^1B1 | 2 | 0.4865061 | 13.23850 | 106775.749 | 91.31 |
| ^1B1 | 3 | 0.6219425 | 16.92392 | 136500.595 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2071985 | 5.63816 | 45474.821 | 99.14 |
| ^3B1 | 2 | 0.4074814 | 11.08813 | 89431.827 | 97.80 |
| ^3B1 | 3 | 0.5851976 | 15.92404 | 128436.033 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2800195 | 7.61972 | 61457.168 | 95.60 |
| ^1B2 | 2 | 0.4865061 | 13.23850 | 106775.749 | 91.31 |
| ^1B2 | 3 | 0.6219425 | 16.92392 | 136500.595 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2071985 | 5.63816 | 45474.821 | 99.14 |
| ^3B2 | 2 | 0.4074814 | 11.08813 | 89431.827 | 97.80 |
| ^3B2 | 3 | 0.5851976 | 15.92404 | 128436.033 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3012301 | 8.19689 | 66112.366 | 95.34 |
| ^1A2 | 2 | 0.3135278 | 8.53153 | 68811.397 | 94.40 |
| ^1A2 | 3 | 0.8465970 | 23.03708 | 185806.560 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2731912 | 7.43391 | 59958.542 | 98.77 |
| ^3A2 | 2 | 0.2980814 | 8.11121 | 65421.314 | 98.46 |
| ^3A2 | 3 | 0.8455775 | 23.00934 | 185582.817 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7190906410
2 ^1A1 -112.6079556246
3 ^1A1 -112.4361644279
1 ^3A1 -112.7917447218
2 ^3A1 -112.7594229968
3 ^3A1 -112.5095444026
1 ^1B1 -112.7525988325
2 ^1B1 -112.5461121815
3 ^1B1 -112.4106758180
1 ^3B1 -112.8254197630
2 ^3B1 -112.6251369055
3 ^3B1 -112.4474206674
1 ^1B2 -112.7525988325
2 ^1B2 -112.5461121815
3 ^1B2 -112.4106758180
1 ^3B2 -112.8254197630
2 ^3B2 -112.6251369055
3 ^3B2 -112.4474206674
1 ^1A2 -112.7313881887
2 ^1A2 -112.7190905004
3 ^1A2 -112.1860213079
1 ^3A2 -112.7594270747
2 ^3A2 -112.7345368553
3 ^3A2 -112.1870407594
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0326182966
Total CCSD energy: -113.0181820174
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2869046 | 7.80707 | 62968.275 | 93.68 |
| ^1A1 | 2 | 0.4445139 | 12.09584 | 97559.534 | 92.60 |
| ^1A1 | 3 | 0.6010988 | 16.35673 | 131925.926 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2208277 | 6.00903 | 48466.083 | 98.90 |
| ^3A1 | 2 | 0.2547752 | 6.93279 | 55916.697 | 98.56 |
| ^3A1 | 3 | 0.5217928 | 14.19870 | 114520.272 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2769226 | 7.53545 | 60777.489 | 94.70 |
| ^1B1 | 2 | 0.4680285 | 12.73570 | 102720.385 | 75.35 |
| ^1B1 | 3 | 0.6040574 | 16.43724 | 132575.272 | 84.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2022215 | 5.50273 | 44382.491 | 98.88 |
| ^3B1 | 2 | 0.4041989 | 10.99881 | 88711.405 | 97.04 |
| ^3B1 | 3 | 0.5311762 | 14.45404 | 116579.703 | 19.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2769226 | 7.53545 | 60777.489 | 94.70 |
| ^1B2 | 2 | 0.4680285 | 12.73570 | 102720.385 | 75.35 |
| ^1B2 | 3 | 0.6040574 | 16.43724 | 132575.272 | 84.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2022215 | 5.50273 | 44382.491 | 98.88 |
| ^3B2 | 2 | 0.4041989 | 10.99881 | 88711.405 | 97.04 |
| ^3B2 | 3 | 0.5311762 | 14.45404 | 116579.703 | 19.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2825788 | 7.68936 | 62018.876 | 93.50 |
| ^1A2 | 2 | 0.2869028 | 7.80702 | 62967.881 | 90.71 |
| ^1A2 | 3 | 0.6384186 | 17.37225 | 140116.681 | 1.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2547698 | 6.93264 | 55915.507 | 98.56 |
| ^3A2 | 2 | 0.2740688 | 7.45779 | 60151.159 | 97.82 |
| ^3A2 | 3 | 0.5916303 | 16.09908 | 129847.831 | 1.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7312774447
2 ^1A1 -112.5736680684
3 ^1A1 -112.4170832647
1 ^3A1 -112.7973542908
2 ^3A1 -112.7634067979
3 ^3A1 -112.4963892613
1 ^1B1 -112.7412594014
2 ^1B1 -112.5501535025
3 ^1B1 -112.4141246245
1 ^3B1 -112.8159605073
2 ^3B1 -112.6139831129
3 ^3B1 -112.4870058037
1 ^1B2 -112.7412594014
2 ^1B2 -112.5501535025
3 ^1B2 -112.4141246245
1 ^3B2 -112.8159605073
2 ^3B2 -112.6139831129
3 ^3B2 -112.4870058037
1 ^1A2 -112.7356032248
2 ^1A2 -112.7312792365
3 ^1A2 -112.3797634405
1 ^3A2 -112.7634122183
2 ^3A2 -112.7441131701
3 ^3A2 -112.4265517612
Total SCF energy: -112.7008432849
Total RSTAR energy: -113.0181820174
Total CC3 energy: -113.0372454787
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2906587 | 7.90923 | 63792.214 | 92.38 |
| ^1A1 | 2 | 0.4390007 | 11.94582 | 96349.521 | 88.66 |
| ^1A1 | 3 | 0.5603661 | 15.24834 | 122986.139 | 1.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2292112 | 6.23715 | 50306.046 | 98.62 |
| ^3A1 | 2 | 0.2613346 | 7.11128 | 57356.319 | 98.15 |
| ^3A1 | 3 | 0.5112361 | 13.91144 | 112203.359 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2746284 | 7.47302 | 60273.968 | 93.34 |
| ^1B1 | 2 | 0.4460716 | 12.13823 | 97901.404 | 59.28 |
| ^1B1 | 3 | 0.5670009 | 15.42888 | 124442.316 | 25.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1998871 | 5.43921 | 43870.157 | 98.54 |
| ^3B1 | 2 | 0.3986736 | 10.84846 | 87498.737 | 93.54 |
| ^3B1 | 3 | 0.4712720 | 12.82396 | 103432.258 | 20.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2746284 | 7.47302 | 60273.968 | 93.34 |
| ^1B2 | 2 | 0.4460716 | 12.13823 | 97901.404 | 59.28 |
| ^1B2 | 3 | 0.5670009 | 15.42888 | 124442.316 | 25.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1998871 | 5.43921 | 43870.157 | 98.54 |
| ^3B2 | 2 | 0.3986736 | 10.84846 | 87498.737 | 93.54 |
| ^3B2 | 3 | 0.4712720 | 12.82396 | 103432.258 | 20.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2866365 | 7.79978 | 62909.446 | 91.64 |
| ^1A2 | 2 | 0.2906542 | 7.90910 | 63791.225 | 88.71 |
| ^1A2 | 3 | 0.5603650 | 15.24831 | 122985.909 | 0.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2613340 | 7.11126 | 57356.187 | 98.15 |
| ^3A2 | 2 | 0.2783603 | 7.57457 | 61093.033 | 97.27 |
| ^3A2 | 3 | 0.5103518 | 13.88738 | 112009.272 | 1.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7465867607
2 ^1A1 -112.5982447569
3 ^1A1 -112.4768793923
1 ^3A1 -112.8080342640
2 ^3A1 -112.7759108558
3 ^3A1 -112.5260093537
1 ^1B1 -112.7626170709
2 ^1B1 -112.5911738556
3 ^1B1 -112.4702445643
1 ^3B1 -112.8373583319
2 ^3B1 -112.6385718939
3 ^3B1 -112.5659734317
1 ^1B2 -112.7626170709
2 ^1B2 -112.5911738556
3 ^1B2 -112.4702445643
1 ^3B2 -112.8373583319
2 ^3B2 -112.6385718939
3 ^3B2 -112.5659734317
1 ^1A2 -112.7506089494
2 ^1A2 -112.7465912693
3 ^1A2 -112.4768804416
1 ^3A2 -112.7759114573
2 ^3A2 -112.7588851339
3 ^3A2 -112.5268936807
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 982.036 145.384
Date and time (Linux) : Wed Oct 9 14:42:48 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 22 seconds
Total wall time used in DALTON: 2 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 14:42:48 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink