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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:40:01 2019
Host name : nazare066.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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.94302840 Isotope 1
6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.292480 0.000000 1.000000 0.000000
IC 9.292480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 54385.80 MHz ( 1.814115 cm-1)
@ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812
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
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
-0.147776
Huckel EWMO eigenvalues for symmetry : 2
-0.710251 -0.312849
Huckel EWMO eigenvalues for symmetry : 3
-0.710251 -0.312849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:40:01 2019
Host name : nazare066.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 -112.494514350 2.04D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.007545
@ MULPOP C 0.27; O -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.732534259 3.82D-01 -2.38D-01 5 1 1 0
Virial theorem: -V/T = 2.002356
@ MULPOP C 0.04; O -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.742078839 1.52D-01 -9.54D-03 5 1 1 0
Virial theorem: -V/T = 2.002626
@ MULPOP C 0.16; O -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.743070861 8.67D-02 -9.92D-04 5 1 1 0
Virial theorem: -V/T = 2.004439
@ MULPOP C 0.10; O -0.10;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.743449472 8.48D-03 -3.79D-04 5 1 1 0
Virial theorem: -V/T = 2.003610
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 6 -112.743457824 3.18D-03 -8.35D-06 5 1 1 0
Virial theorem: -V/T = 2.003606
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 7 -112.743458556 4.62D-04 -7.32D-07 5 1 1 0
Virial theorem: -V/T = 2.003619
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 8 -112.743458581 5.37D-05 -2.57D-08 5 1 1 0
Virial theorem: -V/T = 2.003621
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 9 -112.743458582 4.41D-06 -3.30D-10 5 1 1 0
Virial theorem: -V/T = 2.003621
@ MULPOP C 0.13; O -0.13;
-----------------------------------------------------------------------------
@ 10 -112.743458582 5.25D-07 -2.33D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.743458581710 5.25D-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 -20.67185078 -11.38202978 -1.49827144 -0.79912053 -0.55297491
0.37705879 0.64505186 0.95780306 1.05423854 1.34299325
1.82991583 2.20417215 2.66495743 2.93287198 3.81893800
6.00419043
2 B1 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376
3.39121786
3 B2 -0.61935038 0.13975458 0.67067974 1.23016552 1.52996376
3.39121786
4 A2 1.34299325 2.93287198
E(LUMO) : 0.13975458 au (symmetry 2)
- E(HOMO) : -0.55297491 au (symmetry 1)
------------------------------------------
gap : 0.69272949 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: -112.743458581710
@ Nuclear repulsion: 21.818181818182
@ Electronic energy: -134.561640399892
@ Final gradient norm: 0.000000525160
Date and time (Linux) : Wed Oct 9 14:40:01 2019
Host name : nazare066.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 1.0005 -0.0124 0.0113 -0.0064 -0.0789 0.5440
2 C :s 0.0002 0.0050 0.4233 0.6363 0.5799 -0.1692 2.3422
3 C :s 0.0011 0.0015 -0.1667 -0.2013 0.2324 1.7663 -3.2650
4 C :pz -0.0003 0.0047 0.3044 0.1758 -0.6813 0.1279 -0.6834
5 C :pz 0.0007 -0.0016 -0.1266 -0.1208 0.1538 1.6752 0.6949
6 C :dxx 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634
7 C :dyy 0.0000 -0.0013 -0.0115 -0.0041 0.0078 -0.0257 0.1634
8 C :dzz -0.0004 -0.0000 0.0262 0.0111 -0.0228 0.0145 0.1810
9 O :s 1.0006 -0.0002 -0.0076 -0.0024 -0.0010 0.0702 -0.0005
10 O :s 0.0042 0.0012 0.8260 -0.4725 -0.0468 -0.1685 0.0619
11 O :s -0.0022 -0.0039 -0.1239 -0.1231 0.0402 -1.8053 0.1342
12 O :pz -0.0023 -0.0006 -0.2190 -0.7000 0.3972 0.1223 0.1464
13 O :pz 0.0018 0.0021 0.0742 0.0684 -0.0191 0.5656 -0.1232
14 O :dxx -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020
15 O :dyy -0.0007 0.0001 -0.0025 -0.0036 0.0025 0.0285 -0.0020
16 O :dzz -0.0004 0.0001 0.0137 0.0159 -0.0098 0.0002 -0.0078
Orbital 8 9 10 11 12 13 14
1 C :s 0.3693 0.2527 0.0000 -0.1443 0.0431 -0.0866 0.0000
2 C :s 1.7268 0.8002 -0.0000 -0.5917 -0.6590 -2.1326 0.0000
3 C :s -1.4318 0.1524 -0.0000 -1.8112 -0.1385 0.0691 -0.0000
4 C :pz 1.4732 0.2580 0.0000 -0.6891 -0.4491 0.7903 -0.0000
5 C :pz -1.2402 0.2898 -0.0000 -1.1208 0.0091 -0.0375 0.0000
6 C :dxx 0.1285 -0.0989 0.4925 0.1676 0.5262 0.6288 0.1073
7 C :dyy 0.1285 -0.0989 -0.4925 0.1676 0.5262 0.6288 -0.1073
8 C :dzz -0.1147 0.3155 0.0000 -0.2691 -0.4291 1.1362 -0.0000
9 O :s -0.0415 -0.0332 -0.0000 -0.7683 0.3912 -0.1287 0.0000
10 O :s -0.4649 -0.2414 -0.0000 -2.9497 1.5989 -0.4923 0.0000
11 O :s 0.3407 -0.6487 0.0000 6.1499 -1.2978 -0.4359 -0.0000
12 O :pz 0.3992 -0.9948 0.0000 -0.3066 -1.1587 0.6253 -0.0000
13 O :pz 0.5119 1.9391 -0.0000 -0.9654 1.0622 0.1758 0.0000
14 O :dxx -0.0395 -0.0198 0.0443 -0.1142 0.0720 0.0002 -0.5021
15 O :dyy -0.0395 -0.0198 -0.0443 -0.1142 0.0720 0.0002 0.5021
16 O :dzz 0.0597 -0.0428 -0.0000 -0.2249 0.0724 -0.0986 0.0000
Orbital 15
1 C :s 0.4740
2 C :s 2.0221
3 C :s -0.3692
4 C :pz 1.5219
5 C :pz -0.2482
6 C :dxx -0.1134
7 C :dyy -0.1134
8 C :dzz 0.2521
9 O :s 0.2691
10 O :s 0.9406
11 O :s -2.6473
12 O :pz 0.3273
13 O :pz 0.9674
14 O :dxx 0.3629
15 O :dyy 0.3629
16 O :dzz -0.6864
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879
2 C :px 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241
3 C :dxz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325
4 O :px -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047
5 O :px 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317
6 O :dxz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.4312 -0.6782 1.5484 0.0912 -0.1133 0.3879
2 C :py 0.0635 -0.4278 -1.7576 -0.5853 0.2990 0.0241
3 C :dyz -0.0620 0.0096 0.0368 -0.2488 1.0417 0.6325
4 O :py -0.7992 0.5039 -0.0032 -1.3422 -0.4902 -0.0047
5 O :py 0.0051 0.2496 0.0372 1.9649 -0.0470 -0.4317
6 O :dyz 0.0295 0.0093 -0.0469 0.0348 -0.1057 1.1142
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9849 -0.2146
2 O :dxy -0.0886 1.0042
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 14:40:01 2019
Host name : nazare066.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 -20.6719
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3820
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 : -113.0404377774820404
Iter. 1: Coupled cluster CC2 energy : -113.0396499138329460
Iter. 2: Coupled cluster CC2 energy : -113.0468719273225986
Iter. 3: Coupled cluster CC2 energy : -113.0493776278560460
Iter. 4: Coupled cluster CC2 energy : -113.0492572273187335
Iter. 5: Coupled cluster CC2 energy : -113.0492448693081968
Iter. 6: Coupled cluster CC2 energy : -113.0492490825396033
Iter. 7: Coupled cluster CC2 energy : -113.0492483272914228
Iter. 8: Coupled cluster CC2 energy : -113.0492480565012272
Iter. 9: Coupled cluster CC2 energy : -113.0492480867617502
Iter. 10: Coupled cluster CC2 energy : -113.0492481249570034
Iter. 11: Coupled cluster CC2 energy : -113.0492481262113671
CC2 energy converged to within 0.10D-07 is -113.049248126211
Final 2-norm of the CC vector function: 1.25910894D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total MP2 energy: -113.0404377775
Total CC2 energy: -113.0492481262
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.3772123808 10.2644710216
2 0.5075176027 13.8102564813
3 0.6081222887 16.5478492456
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.672035745451026
@@ 1 2 -112.541730523478208
@@ 1 3 -112.441125837468235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8582 %
Double Excitation Contribution : 3.1418 %
||T1||/||T2|| : 5.5523
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 | | 0.687689 |
| 3 3 | 1 1 | 39 | | -0.687689 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.073556 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.073556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6064 %
Double Excitation Contribution : 5.3936 %
||T1||/||T2|| : 4.1881
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 | | 0.328751 |
| 2 2 | 1 1 | 34 | | 0.626468 |
| 3 3 | 1 1 | 39 | | 0.626468 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.080230 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.131560 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0190 %
Double Excitation Contribution : 3.9810 %
||T1||/||T2|| : 4.9112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.918738 |
| 2 2 | 1 1 | 34 | | -0.220663 |
| 3 3 | 1 1 | 39 | | -0.220663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.078595 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.059686 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.059686 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.051651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039905
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
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 0.3010765869 8.1927106830
2 0.3350871256 9.1181845177
3 0.5498800175 14.9629964264
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.748171539303698
@@ 1 2 -112.714161000640004
@@ 1 3 -112.499368108681807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1560 %
Double Excitation Contribution (+/-): 0.4524 % / 0.3917 %
||T1||/||T2|| : 10.8389
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 | | 0.690567 |
| 3 3 | 1 1 | 39 | | 0.690567 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0279 %
Double Excitation Contribution (+/-): 0.2000 % / 0.7721 %
||T1||/||T2|| : 10.0933
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 | | -0.692716 |
| 3 3 | 1 1 | 39 | | 0.692716 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9361 %
Double Excitation Contribution (+/-): 0.3154 % / 0.7486 %
||T1||/||T2|| : 9.6432
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 | | 0.982868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.026358 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.021514 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028447 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024703 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.021514 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028447 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020629
*******************************************************************************
--------------------------
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 0.3164841624 8.6119721388
2 0.5180458303 14.0967441279
3 0.6783178117 18.4579665895
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.732763963835438
@@ 2 2 -112.531202295865796
@@ 2 3 -112.370930314553689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2163 %
Double Excitation Contribution : 3.7837 %
||T1||/||T2|| : 5.0427
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 | | 0.948399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.071282 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.087071 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.045889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7705 %
Double Excitation Contribution : 7.2295 %
||T1||/||T2|| : 3.5822
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 | | 0.928732 |
| 2 1 | 1 3 | 11 | | 0.206235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.085727 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097850 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.121457 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.094911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.053775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9842 %
Double Excitation Contribution : 4.0158 %
||T1||/||T2|| : 4.8889
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 | | 0.969885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.105654 |
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | 0.046924 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.086534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040079
*******************************************************************************
--------------------------
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 0.2322246631 6.3191545317
2 0.4485270823 12.2050427641
3 0.6470290413 17.6065558370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.817023463070740
@@ 2 2 -112.600721043945413
@@ 2 3 -112.402219084942146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2855 %
Double Excitation Contribution (+/-): 0.1984 % / 0.5161 %
||T1||/||T2|| : 11.7884
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 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.018805 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025221 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.018894 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.022439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1097 %
Double Excitation Contribution (+/-): 0.5480 % / 1.3423 %
||T1||/||T2|| : 7.2043
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 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042133 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048853 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.045275 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.027606 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.037846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.3083 % / 0.8430 %
||T1||/||T2|| : 9.2660
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 | | 0.978658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046364 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.035758 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.041845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
*******************************************************************************
--------------------------
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 0.3164841624 8.6119721388
2 0.5180458303 14.0967441279
3 0.6783178117 18.4579665895
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.732763963835453
@@ 3 2 -112.531202295865796
@@ 3 3 -112.370930314553689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2163 %
Double Excitation Contribution : 3.7837 %
||T1||/||T2|| : 5.0427
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 | | 0.948399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087071 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.071282 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.045889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7705 %
Double Excitation Contribution : 7.2295 %
||T1||/||T2|| : 3.5822
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 | | 0.928732 |
| 3 1 | 1 3 | 11 | | 0.206235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097850 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.094911 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.085727 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.121457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192635
Printed all double excitations greater than 0.053775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9842 %
Double Excitation Contribution : 4.0158 %
||T1||/||T2|| : 4.8889
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 | | 0.969885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.086534 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.105654 |
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | 0.046924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040079
*******************************************************************************
--------------------------
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 0.2322246631 6.3191545317
2 0.4485270823 12.2050427641
3 0.6470290413 17.6065558370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.817023463070740
@@ 3 2 -112.600721043945413
@@ 3 3 -112.402219084942132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2855 %
Double Excitation Contribution (+/-): 0.1984 % / 0.5161 %
||T1||/||T2|| : 11.7884
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 | | 0.979138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.018894 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.022439 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.025221 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.018805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1097 %
Double Excitation Contribution (+/-): 0.5480 % / 1.3423 %
||T1||/||T2|| : 7.2043
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 | | 0.973392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045275 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.037846 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048853 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.027606 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8487 %
Double Excitation Contribution (+/-): 0.3083 % / 0.8430 %
||T1||/||T2|| : 9.2660
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 | | 0.978658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.041845 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046364 |
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.035758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021460
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.3648757987 9.9287755474
2 0.3772116506 10.2644511527
3 0.8843324481 24.0639100144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.684372327508626
@@ 4 2 -112.672036475620516
@@ 4 3 -112.164915678116557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3726 %
Double Excitation Contribution : 3.6274 %
||T1||/||T2|| : 5.1544
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 | | 0.685073 |
| 3 2 | 1 1 | 7 | | -0.685065 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065469 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065468 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065469 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.038091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6241 %
Double Excitation Contribution : 4.3759 %
||T1||/||T2|| : 4.6747
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 | | 0.683288 |
| 3 2 | 1 1 | 7 | | 0.683302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.076169 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.070008 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.070006 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.076168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0562 %
Double Excitation Contribution : 6.9438 %
||T1||/||T2|| : 3.6608
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 | | 0.674066 |
| 3 2 | 2 1 | 8 | | 0.674059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.098121 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.099041 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.098123 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.099043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.3350846479 9.1181170978
2 0.3619939479 9.8503563990
3 0.8806998097 23.9650608950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.714163478275495
@@ 4 2 -112.687254178275509
@@ 4 3 -112.168548316524962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0279 %
Double Excitation Contribution (+/-): 0.2000 % / 0.7721 %
||T1||/||T2|| : 10.0930
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 | | 0.692719 |
| 3 2 | 1 1 | 7 | | 0.692713 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030289 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027207 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027206 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7769 %
Double Excitation Contribution (+/-): 0.2265 % / 0.9966 %
||T1||/||T2|| : 8.9866
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 | | -0.693552 |
| 3 2 | 1 1 | 7 | | 0.693553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036154 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029918 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.029918 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9823 %
Double Excitation Contribution (+/-): 0.4568 % / 1.5609 %
||T1||/||T2|| : 6.9686
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 | | 0.690837 |
| 3 2 | 2 1 | 8 | | 0.690736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.046940 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.031388 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.047434 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.031394 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.046948 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.047442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.028409
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 : -113.0492481262113671
Iter. 1: Coupled cluster CCSD energy : -113.0355689352491737
Iter. 2: Coupled cluster CCSD energy : -113.0437711679972779
Iter. 3: Coupled cluster CCSD energy : -113.0460420848928180
Iter. 4: Coupled cluster CCSD energy : -113.0461915640225641
Iter. 5: Coupled cluster CCSD energy : -113.0462267260533906
Iter. 6: Coupled cluster CCSD energy : -113.0462130965056673
Iter. 7: Coupled cluster CCSD energy : -113.0462099321725304
Iter. 8: Coupled cluster CCSD energy : -113.0462091767831225
Iter. 9: Coupled cluster CCSD energy : -113.0462088675790540
Iter. 10: Coupled cluster CCSD energy : -113.0462088504036871
Iter. 11: Coupled cluster CCSD energy : -113.0462087973044589
Iter. 12: Coupled cluster CCSD energy : -113.0462087983129749
CCSD energy converged to within 0.10D-07 is -113.046208798313
Final 2-norm of the CC vector function: 8.75683909D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0492481262
Total CCSD energy: -113.0462087983
+--------------------------------------------+
! 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 0.3570455058 9.7157024387
2 0.5203455594 14.1593229389
3 0.6095004697 16.5853514578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.689163292513541
@@ 1 2 -112.525863238909068
@@ 1 3 -112.436708328589845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5032 %
Double Excitation Contribution : 5.4968 %
||T1||/||T2|| : 4.1464
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 | | 0.678295 |
| 3 3 | 1 1 | 39 | | -0.678295 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.102975 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.102975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6206 %
Double Excitation Contribution : 6.3794 %
||T1||/||T2|| : 3.8309
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 | | 0.372005 |
| 2 2 | 1 1 | 34 | | 0.609021 |
| 3 3 | 1 1 | 39 | | 0.609021 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.094540 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.098583 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.094540 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.059455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193515
Printed all double excitations greater than 0.050515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7452 %
Double Excitation Contribution : 7.2548 %
||T1||/||T2|| : 3.5755
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 | | 0.880303 |
| 2 2 | 1 1 | 34 | | -0.256170 |
| 3 3 | 1 1 | 39 | | -0.256170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.101071 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.054148 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064591 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.054148 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053870
--------------------------
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 0.2865777233 7.7981765343
2 0.3223045197 8.7703521185
3 0.5489196205 14.9368626949
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.759631075028054
@@ 1 2 -112.723904278599051
@@ 1 3 -112.497289177772757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0381 %
Double Excitation Contribution (+/-): 0.4660 % / 0.4959 %
||T1||/||T2|| : 10.1468
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 | | 0.689736 |
| 3 3 | 1 1 | 39 | | 0.689736 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7816 %
Double Excitation Contribution (+/-): 0.1500 % / 1.0685 %
||T1||/||T2|| : 9.0040
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 | | -0.691322 |
| 3 3 | 1 1 | 39 | | 0.691322 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.069529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3089 %
Double Excitation Contribution (+/-): 0.2211 % / 1.4700 %
||T1||/||T2|| : 7.6245
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 | | 0.979154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.034508 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028550 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.037681 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026191 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028550 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.037681 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026191 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.033293 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.033293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198302
Printed all double excitations greater than 0.026008
*******************************************************************************
--------------------------
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 0.3141935817 8.5496422671
2 0.5081231715 13.8267348468
3 0.6676635966 18.1680506503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.732015216643987
@@ 2 2 -112.538085626772897
@@ 2 3 -112.378545201705663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6161 %
Double Excitation Contribution : 5.3839 %
||T1||/||T2|| : 4.1921
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 | | 0.944291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065647 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.099115 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.077856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6304 %
Double Excitation Contribution : 16.3696 %
||T1||/||T2|| : 2.2603
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 | | 0.890886 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.277226 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.138065 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.145762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.182899
Printed all double excitations greater than 0.080919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9039 %
Double Excitation Contribution : 9.0961 %
||T1||/||T2|| : 3.1613
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.120700 |
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.077062 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.061264 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.156297 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.083379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190687
Printed all double excitations greater than 0.060320
*******************************************************************************
--------------------------
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 0.2302541747 6.2655348127
2 0.4481847855 12.1957283959
3 0.6087212180 16.5641469385
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.815954623651834
@@ 2 2 -112.598024012789622
@@ 2 3 -112.437487580359800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8439 %
||T1||/||T2|| : 9.8867
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 | | 0.976651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.028561 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022334 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.034250 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.031725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7466 %
Double Excitation Contribution (+/-): 0.3563 % / 1.8971 %
||T1||/||T2|| : 6.5862
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 | | 0.970225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.042091 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047076 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.065372 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.047397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4273 %
Double Excitation Contribution (+/-): 12.3712 % / 67.2016 %
||T1||/||T2|| : 0.5067
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 | | 0.393305 |
| 2 1 | 1 2 | 6 | | 0.121069 |
| 2 1 | 1 3 | 11 | | 0.101870 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.463057 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.331478 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.613173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.090393
Printed all double excitations greater than 0.178407
*******************************************************************************
--------------------------
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 0.3141935817 8.5496422671
2 0.5081231715 13.8267348468
3 0.6676635966 18.1680506503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.732015216643987
@@ 3 2 -112.538085626772897
@@ 3 3 -112.378545201705663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6161 %
Double Excitation Contribution : 5.3839 %
||T1||/||T2|| : 4.1921
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 | | 0.944291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.099115 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065647 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.077856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.194542
Printed all double excitations greater than 0.046406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6304 %
Double Excitation Contribution : 16.3696 %
||T1||/||T2|| : 2.2603
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 | | 0.890886 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.138065 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.277226 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.145762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.182899
Printed all double excitations greater than 0.080919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9039 %
Double Excitation Contribution : 9.0961 %
||T1||/||T2|| : 3.1613
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.077062 |
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.120700 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.061264 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.083379 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.156297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190687
Printed all double excitations greater than 0.060320
*******************************************************************************
--------------------------
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 0.2302541747 6.2655348127
2 0.4481847855 12.1957283959
3 0.6087212180 16.5641469385
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.815954623651834
@@ 3 2 -112.598024012789622
@@ 3 3 -112.437487580359800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.1688 % / 0.8439 %
||T1||/||T2|| : 9.8867
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 | | 0.976651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022334 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.034250 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.028561 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.031725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7466 %
Double Excitation Contribution (+/-): 0.3563 % / 1.8971 %
||T1||/||T2|| : 6.5862
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 | | 0.970225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047076 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.065372 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.042091 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.047397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197734
Printed all double excitations greater than 0.030023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4273 %
Double Excitation Contribution (+/-): 12.3712 % / 67.2016 %
||T1||/||T2|| : 0.5067
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 | | 0.393305 |
| 3 1 | 1 2 | 6 | | 0.121069 |
| 3 1 | 1 3 | 11 | | 0.101870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.463057 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.331478 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.613173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.090393
Printed all double excitations greater than 0.178407
*******************************************************************************
--------------------------
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 0.3522004642 9.5838621495
2 0.3570455044 9.7157024011
3 0.7078813567 19.2624315709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.694008334141742
@@ 4 2 -112.689163293897707
@@ 4 3 -112.338327441662045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6585 %
Double Excitation Contribution : 5.3415 %
||T1||/||T2|| : 4.2097
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 | | 0.678241 |
| 3 2 | 1 1 | 7 | | -0.678241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086069 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.086069 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.086069 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.086069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0415 %
Double Excitation Contribution : 7.9585 %
||T1||/||T2|| : 3.4008
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 | | 0.669403 |
| 3 2 | 1 1 | 7 | | 0.669403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.088390 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.106858 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.096399 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.096399 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.106858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191877
Printed all double excitations greater than 0.056422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3356 %
Double Excitation Contribution : 98.6644 %
||T1||/||T2|| : 0.1163
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 | | 0.043767 |
| 3 2 | 1 1 | 7 | | 0.043767 |
| 4 1 | 1 2 | 3 | | 0.031574 |
| 4 1 | 1 3 | 5 | | -0.091439 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.226892 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.226892 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.886005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.023114
Printed all double excitations greater than 0.198660
*******************************************************************************
--------------------------
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 0.3223054283 8.7703768436
2 0.3435024442 9.3471769859
3 0.6626560646 18.0317887727
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.723903369971637
@@ 4 2 -112.702706354123009
@@ 4 3 -112.383552733721388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7816 %
Double Excitation Contribution (+/-): 0.1500 % / 1.0683 %
||T1||/||T2|| : 9.0042
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 | | 0.691324 |
| 3 2 | 1 1 | 7 | | 0.691323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.039288 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.030225 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.030225 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.039288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0667 %
Double Excitation Contribution (+/-): 0.1664 % / 1.7669 %
||T1||/||T2|| : 7.1221
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 | | -0.690366 |
| 3 2 | 1 1 | 7 | | 0.690366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.046049 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.049903 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035067 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.035067 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.049903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7118 %
Double Excitation Contribution (+/-): 7.0578 % / 91.2304 %
||T1||/||T2|| : 0.1320
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 | | -0.090660 |
| 3 2 | 1 1 | 7 | | 0.090660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.223014 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.247092 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.223017 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.842692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.026167
Printed all double excitations greater than 0.198281
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 : -113.0462087983129749
Iter. 1: Coupled cluster CC3 energy : -113.0606221064995793
Iter. 2: Coupled cluster CC3 energy : -113.0592428341366542
Iter. 3: Coupled cluster CC3 energy : -113.0597588357743462
Iter. 4: Coupled cluster CC3 energy : -113.0598908618497802
Iter. 5: Coupled cluster CC3 energy : -113.0598884685882553
Iter. 6: Coupled cluster CC3 energy : -113.0598939909690870
Iter. 7: Coupled cluster CC3 energy : -113.0598945616799114
Iter. 8: Coupled cluster CC3 energy : -113.0598946338746629
Iter. 9: Coupled cluster CC3 energy : -113.0598946412073786
CC3 energy converged to within 0.10D-07 is -113.059894641207
Final 2-norm of the CC vector function: 5.97302783D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0462087983
Total CC3 energy: -113.0598946412
+--------------------------------------------+
! 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= 0.609500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3573595613 9.7242483223
2 0.5146420734 14.0041231907
3 0.5997650029 16.3204359289
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.702535079955723
@@ 1 2 -112.545252567778761
@@ 1 3 -112.460129638333044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3862 %
Double Excitation Contribution : 6.6138 %
||T1||/||T2|| : 3.7577
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 | | 0.674561 |
| 3 3 | 1 1 | 39 | | -0.674561 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115323 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115323 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.054086 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193273
Printed all double excitations greater than 0.051435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1780 %
Double Excitation Contribution : 8.8220 %
||T1||/||T2|| : 3.2148
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 | | 0.382456 |
| 2 2 | 1 1 | 34 | | 0.596332 |
| 3 3 | 1 1 | 39 | | 0.596332 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115396 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.126202 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115396 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190974
Printed all double excitations greater than 0.059404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2596 %
Double Excitation Contribution : 9.7404 %
||T1||/||T2|| : 3.0441
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 | | 0.879507 |
| 2 2 | 1 1 | 34 | | -0.234622 |
| 3 3 | 1 1 | 39 | | -0.234622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106719 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074147 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074147 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084377 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | 0.063794 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084377 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | 0.063794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.190010
Printed all double excitations greater than 0.062419
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= 0.599765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357386 9.724957
2 0.514634 14.003900
3 0.599806 16.321550
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.460088679651491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3912 %
Double Excitation Contribution : 6.6088 %
||T1||/||T2|| : 3.7592
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 | | 0.674578 |
| 3 3 | 1 1 | 39 | | -0.674578 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115273 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.115273 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.054062 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1928 %
Double Excitation Contribution : 8.8072 %
||T1||/||T2|| : 3.2178
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 | | 0.382104 |
| 2 2 | 1 1 | 34 | | 0.596505 |
| 3 3 | 1 1 | 39 | | 0.596505 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115285 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.125988 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115285 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2683 %
Double Excitation Contribution : 9.7317 %
||T1||/||T2|| : 3.0456
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 | | 0.879651 |
| 2 2 | 1 1 | 34 | | -0.234467 |
| 3 3 | 1 1 | 39 | | -0.234467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106706 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074155 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.074155 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084329 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | 0.063783 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084329 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | 0.063783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062391
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= 0.514634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357608 9.731015
2 0.514574 14.002283
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.545320198124884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4500 %
Double Excitation Contribution : 6.5500 %
||T1||/||T2|| : 3.7772
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 | | 0.674790 |
| 3 3 | 1 1 | 39 | | -0.674790 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114567 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.114567 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.053648 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.053648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193339
Printed all double excitations greater than 0.051186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3323 %
Double Excitation Contribution : 8.6677 %
||T1||/||T2|| : 3.2461
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 | | 0.379375 |
| 2 2 | 1 1 | 34 | | 0.597941 |
| 3 3 | 1 1 | 39 | | 0.597941 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.114204 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.124133 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.114204 |
| 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.079175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058882
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357991 9.741417
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357990 9.741405
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.701904567913971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5446 %
Double Excitation Contribution : 6.4554 %
||T1||/||T2|| : 3.8067
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 | | 0.675130 |
| 3 3 | 1 1 | 39 | | -0.675130 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.113457 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.113457 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.052901 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.052901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050815
--------------------------
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= 0.548920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2916785497 7.9369770804
2 0.3256606503 8.8616770783
3 0.5399905283 14.6938897365
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.768216091554336
@@ 1 2 -112.734233990871928
@@ 1 3 -112.519904112863301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8210 %
Double Excitation Contribution (+/-): 0.6351 % / 0.5439 %
||T1||/||T2|| : 9.1551
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 | | 0.689358 |
| 3 3 | 1 1 | 39 | | 0.689358 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.062256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4867 %
Double Excitation Contribution (+/-): 0.1608 % / 1.3525 %
||T1||/||T2|| : 8.0674
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 | | -0.690560 |
| 3 3 | 1 1 | 39 | | 0.690560 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.082732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9135 %
Double Excitation Contribution (+/-): 0.2526 % / 1.8340 %
||T1||/||T2|| : 6.8503
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 | | 0.977318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.035987 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031910 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042290 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029095 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031910 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042290 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029095 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.029297 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039596 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.029297 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028890
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= 0.539991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291659 7.936454
2 0.325648 8.861346
3 0.540027 14.694887
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.519867456729799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8210 %
Double Excitation Contribution (+/-): 0.6351 % / 0.5439 %
||T1||/||T2|| : 9.1551
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 | | 0.689357 |
| 3 3 | 1 1 | 39 | | 0.689357 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.062256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4867 %
Double Excitation Contribution (+/-): 0.1608 % / 1.3525 %
||T1||/||T2|| : 8.0674
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 | | -0.690560 |
| 3 3 | 1 1 | 39 | | 0.690560 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.082732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9135 %
Double Excitation Contribution (+/-): 0.2526 % / 1.8340 %
||T1||/||T2|| : 6.8503
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 | | 0.977318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.035987 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.031910 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.042290 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029095 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.031910 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.042290 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029095 |
| 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.029297 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.039596 |
| 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.029297 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.039596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028890
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= 0.325648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291569 7.933991
2 0.325789 8.865171
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= 0.325789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291569 7.933997
2 0.325789 8.865175
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 -112.734105430578879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8501 %
Double Excitation Contribution (+/-): 0.6087 % / 0.5412 %
||T1||/||T2|| : 9.2717
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 | | 0.689441 |
| 3 3 | 1 1 | 39 | | 0.689441 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5249 %
Double Excitation Contribution (+/-): 0.1599 % / 1.3152 %
||T1||/||T2|| : 8.1726
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 | | -0.690685 |
| 3 3 | 1 1 | 39 | | 0.690685 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.080922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024291
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291559 7.933727
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.768335522358797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8540 %
Double Excitation Contribution (+/-): 0.6053 % / 0.5408 %
||T1||/||T2|| : 9.2875
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 | | 0.689453 |
| 3 3 | 1 1 | 39 | | 0.689453 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.060225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021411
*******************************************************************************
--------------------------
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= 0.667664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095451820 8.4231528765
2 0.4945554184 13.4575375021
3 0.6399096080 17.4128262024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.750349459252547
@@ 2 2 -112.565339222848749
@@ 2 3 -112.419985033227391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2497 %
Double Excitation Contribution : 6.7503 %
||T1||/||T2|| : 3.7167
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 | | 0.941154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080013 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115779 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.092499 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055052 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6532 %
Double Excitation Contribution : 27.3468 %
||T1||/||T2|| : 1.6299
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 | | 0.834186 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.113733 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.361004 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.185202 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.201728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.170474
Printed all double excitations greater than 0.104588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1762 %
Double Excitation Contribution : 79.8238 %
||T1||/||T2|| : 0.5028
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 | | -0.212823 |
| 2 1 | 1 1 | 1 | | -0.091593 |
| 2 1 | 1 2 | 6 | | 0.336735 |
| 2 1 | 1 3 | 11 | | 0.155062 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.408262 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.365070 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.616440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.089836
Printed all double excitations greater than 0.178688
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= 0.639910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309678 8.426765
2 0.494772 13.463420
3 0.640474 17.428191
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= 0.640474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309675 8.426697
2 0.494767 13.463304
3 0.640465 17.427939
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.419429652948850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2664 %
Double Excitation Contribution : 6.7336 %
||T1||/||T2|| : 3.7217
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 | | 0.941178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.079779 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.115542 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.092403 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.055024 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8052 %
Double Excitation Contribution : 27.1948 %
||T1||/||T2|| : 1.6362
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 | | 0.834995 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.112829 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.360132 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.184533 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.201290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.170652
Printed all double excitations greater than 0.104297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2273 %
Double Excitation Contribution : 79.7727 %
||T1||/||T2|| : 0.5035
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 | | -0.215669 |
| 2 1 | 1 1 | 1 | | -0.091796 |
| 2 1 | 1 2 | 6 | | 0.335614 |
| 2 1 | 1 3 | 11 | | 0.154766 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.409526 |
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.363822 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.615767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.089950
Printed all double excitations greater than 0.178631
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= 0.494767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310326 8.444403
2 0.495824 13.492045
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= 0.495824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310322 8.444292
2 0.495817 13.491862
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.564077808060588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3476 %
Double Excitation Contribution : 6.6524 %
||T1||/||T2|| : 3.7460
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 | | 0.941287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078660 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.114407 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091897 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.054854 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.052009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5431 %
Double Excitation Contribution : 26.4569 %
||T1||/||T2|| : 1.6673
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 | | 0.838914 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.108636 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.355761 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181285 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.198994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.171515
Printed all double excitations greater than 0.102873
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311047 8.464021
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311045 8.463956
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.748849964393017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4378 %
Double Excitation Contribution : 6.5622 %
||T1||/||T2|| : 3.7734
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 | | 0.941427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077469 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.113158 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.091311 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.054648 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.051287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051233
*******************************************************************************
--------------------------
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= 0.608721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258808288 6.1465300176
2 0.4460117464 12.1365969926
3 0.5481352292 14.9155183210
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.834013812426306
@@ 2 2 -112.613882894836692
@@ 2 3 -112.511759411998412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7192 %
Double Excitation Contribution (+/-): 0.2145 % / 1.0663 %
||T1||/||T2|| : 8.7794
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 | | 0.976431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033579 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023646 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022891 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.043193 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9322 %
Double Excitation Contribution (+/-): 0.6626 % / 3.4052 %
||T1||/||T2|| : 4.8563
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 | | 0.959702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.043544 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.061743 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.065697 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.047562 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.096298 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.076477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7455 %
Double Excitation Contribution (+/-): 14.3830 % / 74.8715 %
||T1||/||T2|| : 0.3470
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 | | 0.111811 |
| 2 1 | 1 2 | 6 | | 0.236204 |
| 2 1 | 1 3 | 11 | | 0.143788 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486528 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.359868 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.655950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.065561
Printed all double excitations greater than 0.188949
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= 0.548135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226185 6.154812
2 0.446134 12.139935
3 0.549379 14.949362
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= 0.549379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226180 6.154678
2 0.446141 12.140127
3 0.549355 14.948708
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.510539699583930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.2134 % / 1.0615 %
||T1||/||T2|| : 8.7999
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 | | 0.976444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033454 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023625 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022807 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.043055 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0076 %
Double Excitation Contribution (+/-): 0.6467 % / 3.3457 %
||T1||/||T2|| : 4.9038
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 | | 0.960177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.042812 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.060876 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.064893 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.046771 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.095317 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.075697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6278 %
Double Excitation Contribution (+/-): 14.4019 % / 74.9703 %
||T1||/||T2|| : 0.3448
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 | | 0.113691 |
| 2 1 | 1 2 | 6 | | 0.233135 |
| 2 1 | 1 3 | 11 | | 0.143034 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.486535 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.360066 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.656408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.065201
Printed all double excitations greater than 0.189074
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= 0.446141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226662 6.167793
2 0.446329 12.145231
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= 0.446329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226662 6.167775
2 0.446330 12.145259
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.613564577232140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7344 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0537 %
||T1||/||T2|| : 8.8327
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 | | 0.976463 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.033255 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023598 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022699 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042804 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1213 %
Double Excitation Contribution (+/-): 0.6242 % / 3.2545 %
||T1||/||T2|| : 4.9781
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 | | 0.960898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.041717 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.059576 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.063701 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.045698 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.093707 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.074516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196083
Printed all double excitations greater than 0.039389
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227553 6.192038
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227551 6.191969
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.832343964585803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.2091 % / 1.0381 %
||T1||/||T2|| : 8.8982
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 | | 0.976495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032864 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023552 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.022490 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042332 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.039203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022336
*******************************************************************************
--------------------------
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= 0.667664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3095451820 8.4231528765
2 0.4945554184 13.4575375021
3 0.6399096080 17.4128262024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.750349459252547
@@ 3 2 -112.565339222848749
@@ 3 3 -112.419985033227391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2497 %
Double Excitation Contribution : 6.7503 %
||T1||/||T2|| : 3.7167
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 | | 0.941154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115779 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055052 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080013 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.092499 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6532 %
Double Excitation Contribution : 27.3468 %
||T1||/||T2|| : 1.6299
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 | | 0.834186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.113733 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.185202 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.361004 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.201728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.170474
Printed all double excitations greater than 0.104588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1762 %
Double Excitation Contribution : 79.8238 %
||T1||/||T2|| : 0.5028
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 | | -0.212823 |
| 3 1 | 1 1 | 1 | | -0.091593 |
| 3 1 | 1 2 | 6 | | 0.336735 |
| 3 1 | 1 3 | 11 | | 0.155062 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.408262 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.616440 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.365070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.089836
Printed all double excitations greater than 0.178688
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= 0.639910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309678 8.426765
2 0.494772 13.463420
3 0.640474 17.428191
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= 0.640474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309675 8.426697
2 0.494767 13.463304
3 0.640465 17.427939
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.419429652948850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2664 %
Double Excitation Contribution : 6.7336 %
||T1||/||T2|| : 3.7217
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 | | 0.941178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.115542 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.055024 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.079779 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.092403 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8052 %
Double Excitation Contribution : 27.1948 %
||T1||/||T2|| : 1.6362
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 | | 0.834995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.112829 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.184533 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.360132 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.201290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.170652
Printed all double excitations greater than 0.104297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2273 %
Double Excitation Contribution : 79.7727 %
||T1||/||T2|| : 0.5035
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 | | -0.215669 |
| 3 1 | 1 1 | 1 | | -0.091796 |
| 3 1 | 1 2 | 6 | | 0.335614 |
| 3 1 | 1 3 | 11 | | 0.154766 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.409526 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.615767 |
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.363822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.089950
Printed all double excitations greater than 0.178631
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= 0.494767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310326 8.444403
2 0.495824 13.492045
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= 0.495824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310322 8.444292
2 0.495817 13.491862
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.564077808060603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3476 %
Double Excitation Contribution : 6.6524 %
||T1||/||T2|| : 3.7460
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 | | 0.941287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.114407 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054854 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078660 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.091897 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.052009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5431 %
Double Excitation Contribution : 26.4569 %
||T1||/||T2|| : 1.6673
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 | | 0.838914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.108636 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181285 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.355761 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.198994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.171515
Printed all double excitations greater than 0.102873
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311047 8.464021
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311045 8.463956
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.748849964393031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4378 %
Double Excitation Contribution : 6.5622 %
||T1||/||T2|| : 3.7734
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 | | 0.941427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.113158 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054648 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.077469 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.091311 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.051287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051233
*******************************************************************************
--------------------------
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= 0.608721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258808288 6.1465300176
2 0.4460117464 12.1365969926
3 0.5481352292 14.9155183210
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.834013812426306
@@ 3 2 -112.613882894836692
@@ 3 3 -112.511759411998412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7192 %
Double Excitation Contribution (+/-): 0.2145 % / 1.0663 %
||T1||/||T2|| : 8.7794
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 | | 0.976431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023646 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043193 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033579 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022891 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9322 %
Double Excitation Contribution (+/-): 0.6626 % / 3.4052 %
||T1||/||T2|| : 4.8563
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 | | 0.959702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.065697 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.096298 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.061743 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.047562 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.076477 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.043544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7455 %
Double Excitation Contribution (+/-): 14.3830 % / 74.8715 %
||T1||/||T2|| : 0.3470
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 | | 0.111811 |
| 3 1 | 1 2 | 6 | | 0.236204 |
| 3 1 | 1 3 | 11 | | 0.143788 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486528 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.359868 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.655950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.065561
Printed all double excitations greater than 0.188949
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= 0.548135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226185 6.154812
2 0.446134 12.139935
3 0.549379 14.949362
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= 0.549379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226180 6.154678
2 0.446141 12.140127
3 0.549355 14.948708
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.510539699583930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.2134 % / 1.0615 %
||T1||/||T2|| : 8.7999
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 | | 0.976444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023625 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.043055 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033454 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022807 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.040068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0076 %
Double Excitation Contribution (+/-): 0.6467 % / 3.3457 %
||T1||/||T2|| : 4.9038
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 | | 0.960177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.064893 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.095317 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.060876 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.046771 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.075697 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.042812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6278 %
Double Excitation Contribution (+/-): 14.4019 % / 74.9703 %
||T1||/||T2|| : 0.3448
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 | | 0.113691 |
| 3 1 | 1 2 | 6 | | 0.233135 |
| 3 1 | 1 3 | 11 | | 0.143034 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.486535 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.360066 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.656408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.065201
Printed all double excitations greater than 0.189074
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= 0.446141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226662 6.167793
2 0.446329 12.145231
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= 0.446329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226662 6.167775
2 0.446330 12.145259
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.613564577232140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7344 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0537 %
||T1||/||T2|| : 8.8327
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 | | 0.976463 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023598 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042804 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.033255 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022699 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1213 %
Double Excitation Contribution (+/-): 0.6242 % / 3.2545 %
||T1||/||T2|| : 4.9781
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 | | 0.960898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.063701 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.093707 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.059576 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.045698 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.074516 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.041717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196083
Printed all double excitations greater than 0.039389
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227553 6.192038
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227551 6.191969
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.832343964585803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7528 %
Double Excitation Contribution (+/-): 0.2091 % / 1.0381 %
||T1||/||T2|| : 8.8982
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 | | 0.976495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.023552 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042332 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.032864 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022490 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.039203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022336
*******************************************************************************
--------------------------
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= 0.707881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530773019 9.6077221173
2 0.3570793797 9.7166241949
3 0.6269203804 17.0593713413
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.706817339327401
@@ 4 2 -112.702815261490457
@@ 4 3 -112.432974260765718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1685 %
Double Excitation Contribution : 6.8315 %
||T1||/||T2|| : 3.6930
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 | | 0.673105 |
| 3 2 | 1 1 | 7 | | -0.673105 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101809 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101809 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101809 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193048
Printed all double excitations greater than 0.052274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1850 %
Double Excitation Contribution : 9.8150 %
||T1||/||T2|| : 3.0313
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 | | 0.662903 |
| 3 2 | 1 1 | 7 | | 0.662903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.107466 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.120417 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.108056 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.108056 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.120417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189932
Printed all double excitations greater than 0.062658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3453 %
Double Excitation Contribution : 98.6547 %
||T1||/||T2|| : 0.1168
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 | | 0.058044 |
| 3 2 | 1 1 | 7 | | 0.058044 |
| 4 1 | 1 2 | 3 | | 0.031044 |
| 4 1 | 1 3 | 5 | | -0.074200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.264335 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.264335 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.872911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.023197
Printed all double excitations greater than 0.198650
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= 0.626920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353222 9.611673
2 0.357311 9.722938
3 0.629380 17.126303
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= 0.629380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353217 9.611537
2 0.357304 9.722742
3 0.629308 17.124329
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.430587099908379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2449 %
Double Excitation Contribution : 6.7551 %
||T1||/||T2|| : 3.7153
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 | | 0.673378 |
| 3 2 | 1 1 | 7 | | -0.673378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.101013 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.101013 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.101013 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.101013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193127
Printed all double excitations greater than 0.051981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2822 %
Double Excitation Contribution : 9.7178 %
||T1||/||T2|| : 3.0480
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 | | 0.663256 |
| 3 2 | 1 1 | 7 | | 0.663256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.106574 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119689 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.107419 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.107419 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.190034
Printed all double excitations greater than 0.062347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3321 %
Double Excitation Contribution : 98.6679 %
||T1||/||T2|| : 0.1162
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 | | 0.057233 |
| 3 2 | 1 1 | 7 | | 0.057233 |
| 4 1 | 1 2 | 3 | | 0.031134 |
| 4 1 | 1 3 | 5 | | -0.074589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.263702 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.263702 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.873033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.023083
Printed all double excitations greater than 0.198663
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= 0.357304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353671 9.623885
2 0.357989 9.741378
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= 0.357989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353670 9.623854
2 0.357987 9.741334
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.701907194794941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4569 %
Double Excitation Contribution : 6.5431 %
||T1||/||T2|| : 3.7793
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 | | 0.674144 |
| 3 2 | 1 1 | 7 | | -0.674144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098789 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098789 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098789 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193346
Printed all double excitations greater than 0.051159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5552 %
Double Excitation Contribution : 9.4448 %
||T1||/||T2|| : 3.0964
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 | | 0.664255 |
| 3 2 | 1 1 | 7 | | 0.664255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.104032 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.117603 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.105676 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.105676 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190321
Printed all double excitations greater than 0.061465
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353677 9.624053
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.706217174878290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4569 %
Double Excitation Contribution : 6.5431 %
||T1||/||T2|| : 3.7793
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 | | 0.674144 |
| 3 2 | 1 1 | 7 | | -0.674144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098789 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098789 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098789 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193346
Printed all double excitations greater than 0.051159
*******************************************************************************
--------------------------
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= 0.662656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3256031398 8.8601121380
2 0.3440439217 9.3619113383
3 0.5784133815 15.7394287573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.734291501373079
@@ 4 2 -112.715850719514208
@@ 4 3 -112.481481259667106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4633 %
Double Excitation Contribution (+/-): 0.1612 % / 1.3755 %
||T1||/||T2|| : 8.0046
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 | | 0.690480 |
| 3 2 | 1 1 | 7 | | 0.690480 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.047390 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036452 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036452 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.047390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5500 %
Double Excitation Contribution (+/-): 0.1867 % / 2.2634 %
||T1||/||T2|| : 6.3100
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 | | -0.688825 |
| 3 2 | 1 1 | 7 | | 0.688825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.057690 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057769 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040059 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.040059 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9075 %
Double Excitation Contribution (+/-): 8.0980 % / 88.9946 %
||T1||/||T2|| : 0.1730
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 | | -0.118095 |
| 3 2 | 1 1 | 7 | | 0.118095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.260014 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.267135 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.260014 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.815171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.034103
Printed all double excitations greater than 0.197071
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= 0.578413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325644 8.861224
2 0.344239 9.367216
3 0.581061 15.811485
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= 0.581061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325648 8.861327
2 0.344240 9.367253
3 0.580981 15.809289
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.478913959906194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4810 %
Double Excitation Contribution (+/-): 0.1608 % / 1.3582 %
||T1||/||T2|| : 8.0518
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 | | 0.690538 |
| 3 2 | 1 1 | 7 | | 0.690538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.046957 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.036049 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.036049 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.046957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5786 %
Double Excitation Contribution (+/-): 0.1860 % / 2.2354 %
||T1||/||T2|| : 6.3481
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 | | -0.688921 |
| 3 2 | 1 1 | 7 | | 0.688921 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.057120 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057328 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039688 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.039688 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.057328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8298 %
Double Excitation Contribution (+/-): 8.0760 % / 89.0942 %
||T1||/||T2|| : 0.1707
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 | | -0.116524 |
| 3 2 | 1 1 | 7 | | 0.116524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.259137 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.266723 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.259137 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.816002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.033644
Printed all double excitations greater than 0.197150
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= 0.344240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325778 8.864859
2 0.344740 9.380850
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= 0.344740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325778 8.864874
2 0.344740 9.380857
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.715154476482084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5220 %
Double Excitation Contribution (+/-): 0.1600 % / 1.3180 %
||T1||/||T2|| : 8.1646
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 | | 0.690676 |
| 3 2 | 1 1 | 7 | | 0.690676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045923 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035134 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035134 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6459 %
Double Excitation Contribution (+/-): 0.1844 % / 2.1697 %
||T1||/||T2|| : 6.4404
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 | | -0.689154 |
| 3 2 | 1 1 | 7 | | 0.689154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.055825 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.056238 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.038880 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.038880 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.056238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030686
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325793 8.865276
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.734101737168714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5243 %
Double Excitation Contribution (+/-): 0.1598 % / 1.3158 %
||T1||/||T2|| : 8.1710
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 | | 0.690684 |
| 3 2 | 1 1 | 7 | | 0.690684 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.045873 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035088 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035088 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.045873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024295
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7434585817
Total MP2 energy: -113.0404377775
Total CC2 energy: -113.0492481262
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3772124 | 10.26447 | 82788.547 | 96.86 |
| ^1A1 | 2 | 0.5075176 | 13.81026 | 111387.238 | 94.61 |
| ^1A1 | 3 | 0.6081223 | 16.54785 | 133467.414 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3010766 | 8.19271 | 66078.672 | 99.16 |
| ^3A1 | 2 | 0.3350871 | 9.11818 | 73543.123 | 99.03 |
| ^3A1 | 3 | 0.5498800 | 14.96300 | 120684.713 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3164842 | 8.61197 | 69460.244 | 96.22 |
| ^1B1 | 2 | 0.5180458 | 14.09674 | 113697.917 | 92.77 |
| ^1B1 | 3 | 0.6783178 | 18.45797 | 148873.550 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2322247 | 6.31915 | 50967.422 | 99.29 |
| ^3B1 | 2 | 0.4485271 | 12.20504 | 98440.315 | 98.11 |
| ^3B1 | 3 | 0.6470290 | 17.60656 | 142006.459 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3164842 | 8.61197 | 69460.244 | 96.22 |
| ^1B2 | 2 | 0.5180458 | 14.09674 | 113697.917 | 92.77 |
| ^1B2 | 3 | 0.6783178 | 18.45797 | 148873.550 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2322247 | 6.31915 | 50967.422 | 99.29 |
| ^3B2 | 2 | 0.4485271 | 12.20504 | 98440.315 | 98.11 |
| ^3B2 | 3 | 0.6470290 | 17.60656 | 142006.459 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3648758 | 9.92878 | 80080.981 | 96.37 |
| ^1A2 | 2 | 0.3772117 | 10.26445 | 82788.387 | 95.62 |
| ^1A2 | 3 | 0.8843324 | 24.06391 | 194088.536 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3350846 | 9.11812 | 73542.579 | 99.03 |
| ^3A2 | 2 | 0.3619939 | 9.85036 | 79448.488 | 98.78 |
| ^3A2 | 3 | 0.8806998 | 23.96506 | 193291.264 | 97.98 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6720357455
2 ^1A1 -112.5417305235
3 ^1A1 -112.4411258375
1 ^3A1 -112.7481715393
2 ^3A1 -112.7141610006
3 ^3A1 -112.4993681087
1 ^1B1 -112.7327639638
2 ^1B1 -112.5312022959
3 ^1B1 -112.3709303146
1 ^3B1 -112.8170234631
2 ^3B1 -112.6007210439
3 ^3B1 -112.4022190849
1 ^1B2 -112.7327639638
2 ^1B2 -112.5312022959
3 ^1B2 -112.3709303146
1 ^3B2 -112.8170234631
2 ^3B2 -112.6007210439
3 ^3B2 -112.4022190849
1 ^1A2 -112.6843723275
2 ^1A2 -112.6720364756
3 ^1A2 -112.1649156781
1 ^3A2 -112.7141634783
2 ^3A2 -112.6872541783
3 ^3A2 -112.1685483165
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0492481262
Total CCSD energy: -113.0462087983
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3570455 | 9.71570 | 78362.430 | 94.50 |
| ^1A1 | 2 | 0.5203456 | 14.15932 | 114202.649 | 93.62 |
| ^1A1 | 3 | 0.6095005 | 16.58535 | 133769.890 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2865777 | 7.79818 | 62896.540 | 99.04 |
| ^3A1 | 2 | 0.3223045 | 8.77035 | 70737.665 | 98.78 |
| ^3A1 | 3 | 0.5489196 | 14.93686 | 120473.930 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3141936 | 8.54964 | 68957.520 | 94.62 |
| ^1B1 | 2 | 0.5081232 | 13.82673 | 111520.145 | 83.63 |
| ^1B1 | 3 | 0.6676636 | 18.16805 | 146535.220 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2302542 | 6.26553 | 50534.950 | 98.99 |
| ^3B1 | 2 | 0.4481848 | 12.19573 | 98365.190 | 97.75 |
| ^3B1 | 3 | 0.6087212 | 16.56415 | 133598.864 | 20.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3141936 | 8.54964 | 68957.520 | 94.62 |
| ^1B2 | 2 | 0.5081232 | 13.82673 | 111520.145 | 83.63 |
| ^1B2 | 3 | 0.6676636 | 18.16805 | 146535.220 | 90.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2302542 | 6.26553 | 50534.950 | 98.99 |
| ^3B2 | 2 | 0.4481848 | 12.19573 | 98365.190 | 97.75 |
| ^3B2 | 3 | 0.6087212 | 16.56415 | 133598.864 | 20.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3522005 | 9.58386 | 77299.066 | 94.66 |
| ^1A2 | 2 | 0.3570455 | 9.71570 | 78362.430 | 92.04 |
| ^1A2 | 3 | 0.7078814 | 19.26243 | 155361.998 | 1.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3223054 | 8.77038 | 70737.864 | 98.78 |
| ^3A2 | 2 | 0.3435024 | 9.34718 | 75390.072 | 98.07 |
| ^3A2 | 3 | 0.6626561 | 18.03179 | 145436.194 | 1.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6891632925
2 ^1A1 -112.5258632389
3 ^1A1 -112.4367083286
1 ^3A1 -112.7596310750
2 ^3A1 -112.7239042786
3 ^3A1 -112.4972891778
1 ^1B1 -112.7320152166
2 ^1B1 -112.5380856268
3 ^1B1 -112.3785452017
1 ^3B1 -112.8159546237
2 ^3B1 -112.5980240128
3 ^3B1 -112.4374875804
1 ^1B2 -112.7320152166
2 ^1B2 -112.5380856268
3 ^1B2 -112.3785452017
1 ^3B2 -112.8159546237
2 ^3B2 -112.5980240128
3 ^3B2 -112.4374875804
1 ^1A2 -112.6940083341
2 ^1A2 -112.6891632939
3 ^1A2 -112.3383274417
1 ^3A2 -112.7239033700
2 ^3A2 -112.7027063541
3 ^3A2 -112.3835527337
Total SCF energy: -112.7434585817
Total RSTAR energy: -113.0462087983
Total CC3 energy: -113.0598946412
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3579901 | 9.74141 | 78569.739 | 93.54 |
| ^1A1 | 2 | 0.5145744 | 14.00228 | 112936.035 | 91.33 |
| ^1A1 | 3 | 0.5998060 | 16.32155 | 131642.191 | 90.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2915591 | 7.93373 | 63989.830 | 98.85 |
| ^3A1 | 2 | 0.3257892 | 8.86518 | 71502.466 | 98.52 |
| ^3A1 | 3 | 0.5400272 | 14.69489 | 118522.266 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3110447 | 8.46396 | 68266.415 | 93.44 |
| ^1B1 | 2 | 0.4958168 | 13.49186 | 108819.216 | 73.54 |
| ^1B1 | 3 | 0.6404650 | 17.42794 | 140565.816 | 20.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2275507 | 6.19197 | 49941.600 | 98.75 |
| ^3B1 | 2 | 0.4463301 | 12.14526 | 97958.125 | 96.12 |
| ^3B1 | 3 | 0.5493549 | 14.94871 | 120569.472 | 10.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3110447 | 8.46396 | 68266.415 | 93.44 |
| ^1B2 | 2 | 0.4958168 | 13.49186 | 108819.216 | 73.54 |
| ^1B2 | 3 | 0.6404650 | 17.42794 | 140565.816 | 20.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2275507 | 6.19197 | 49941.600 | 98.75 |
| ^3B2 | 2 | 0.4463301 | 12.14526 | 97958.125 | 96.12 |
| ^3B2 | 3 | 0.5493549 | 14.94871 | 120569.472 | 10.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3536775 | 9.62405 | 77623.231 | 93.46 |
| ^1A2 | 2 | 0.3579874 | 9.74133 | 78569.162 | 90.56 |
| ^1A2 | 3 | 0.6293075 | 17.12433 | 138117.039 | 1.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3257929 | 8.86528 | 71503.277 | 98.52 |
| ^3A2 | 2 | 0.3447402 | 9.38086 | 75661.720 | 97.65 |
| ^3A2 | 3 | 0.5809807 | 15.80929 | 127510.520 | 2.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7019045679
2 ^1A1 -112.5453201981
3 ^1A1 -112.4600886797
1 ^3A1 -112.7683355224
2 ^3A1 -112.7341054306
3 ^3A1 -112.5198674567
1 ^1B1 -112.7488499644
2 ^1B1 -112.5640778081
3 ^1B1 -112.4194296529
1 ^3B1 -112.8323439646
2 ^3B1 -112.6135645772
3 ^3B1 -112.5105396996
1 ^1B2 -112.7488499644
2 ^1B2 -112.5640778081
3 ^1B2 -112.4194296529
1 ^3B2 -112.8323439646
2 ^3B2 -112.6135645772
3 ^3B2 -112.5105396996
1 ^1A2 -112.7062171749
2 ^1A2 -112.7019071948
3 ^1A2 -112.4305870999
1 ^3A2 -112.7341017372
2 ^3A2 -112.7151544765
3 ^3A2 -112.4789139599
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 899.823 135.015
Date and time (Linux) : Wed Oct 9 14:42:16 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 minutes 0 seconds
Total wall time used in DALTON: 2 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 14:42:16 2019
Host name : nazare066.cluster
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