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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207
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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -110.389503894 4.27D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.961520
@ MULPOP C -0.28; O 0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.201140290 1.30D+00 -8.12D-01 5 1 1 0
Virial theorem: -V/T = 1.920551
@ MULPOP C -0.11; O 0.11;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.255713712 2.35D-01 -5.46D-02 5 1 1 0
Virial theorem: -V/T = 1.935984
@ MULPOP C -0.39; O 0.39;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.259862140 7.11D-02 -4.15D-03 5 1 1 0
Virial theorem: -V/T = 1.935859
@ MULPOP C -0.38; O 0.38;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.260197170 1.43D-02 -3.35D-04 5 1 1 0
Virial theorem: -V/T = 1.936179
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 6 -111.260213591 1.46D-03 -1.64D-05 5 1 1 0
Virial theorem: -V/T = 1.936107
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 7 -111.260213759 1.41D-04 -1.68D-07 5 1 1 0
Virial theorem: -V/T = 1.936116
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 8 -111.260213760 1.21D-05 -1.42D-09 5 1 1 0
Virial theorem: -V/T = 1.936115
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 9 -111.260213760 1.67D-06 -1.40D-11 5 1 1 0
Virial theorem: -V/T = 1.936115
@ MULPOP C -0.41; O 0.41;
-----------------------------------------------------------------------------
@ 10 -111.260213760 3.20D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.260213759951 3.20D-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 -20.68270836 -11.32080289 -1.72967885 -0.80348608 -0.47215905
0.39561138 0.62662810 1.03769128 1.34095888 1.66957941
2.17904242 2.76932482 3.14513018 3.98801853 5.54442217
7.17185619
2 B1 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613
3.97255115
3 B2 -0.92955876 0.32752323 0.73615147 1.19729199 2.16092613
3.97255115
4 A2 1.34095888 3.14513018
E(LUMO) : 0.32752323 au (symmetry 2)
- E(HOMO) : -0.47215905 au (symmetry 1)
------------------------------------------
gap : 0.79968228 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.260213759951
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.183290683028
@ Final gradient norm: 0.000000320223
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.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 -0.0029 0.9957 -0.1179 0.0681 0.0032 0.0653 -0.0612
2 C :s -0.0141 0.0094 0.5375 -0.2738 0.6013 0.1369 -0.5923
3 C :s 0.0071 0.0002 -0.2390 0.2143 0.2933 2.1994 2.0822
4 C :pz -0.0040 0.0217 0.5219 -0.4307 -0.6485 0.1563 0.9093
5 C :pz 0.0022 -0.0080 -0.2116 0.1890 0.0952 1.6561 -1.1544
6 C :dxx 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389
7 C :dyy 0.0012 -0.0007 0.0195 -0.0211 -0.0052 -0.0457 -0.1389
8 C :dzz 0.0010 0.0058 0.0714 -0.0562 -0.0430 -0.0129 -0.2014
9 O :s 1.0030 -0.0154 -0.0608 0.0264 0.0184 0.0720 0.0502
10 O :s 0.0185 0.0100 0.8092 0.3680 -0.2038 -0.1485 0.1846
11 O :s -0.0078 -0.0161 -0.4432 0.3526 0.0329 -2.4911 -0.7475
12 O :pz -0.0114 -0.0217 -0.4213 0.9635 0.1131 -0.1199 -0.1733
13 O :pz 0.0056 0.0135 0.2655 -0.2300 -0.0984 0.1808 0.8854
14 O :dxx -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175
15 O :dyy -0.0021 -0.0038 -0.0155 0.0186 0.0136 0.0387 0.0175
16 O :dzz 0.0005 0.0034 0.0266 -0.0194 -0.0174 0.0109 -0.0555
Orbital 8 9 10 11 12 13 14
1 C :s -0.8009 -0.0000 0.0253 0.7360 -0.1109 -0.0000 1.0338
2 C :s -3.1487 -0.0000 0.0332 2.9151 -1.9927 -0.0000 2.0540
3 C :s 1.9248 0.0000 -1.7463 0.0710 0.1629 0.0000 -0.5189
4 C :pz 0.1859 -0.0000 -0.1135 0.4057 0.7062 -0.0000 -0.7066
5 C :pz -0.1114 -0.0000 -1.2211 0.5841 0.1032 0.0000 0.5067
6 C :dxx -0.1198 -0.4759 0.3334 0.2636 0.8757 -0.2732 0.4600
7 C :dyy -0.1198 0.4759 0.3334 0.2636 0.8757 0.2732 0.4600
8 C :dzz -0.1800 0.0000 -0.6380 -0.3265 1.1337 0.0000 -0.3320
9 O :s 0.0051 0.0000 -0.0832 0.8347 -0.1158 0.0000 0.9892
10 O :s 0.1220 0.0000 -0.8236 2.9210 -0.4014 0.0000 3.4546
11 O :s 1.2870 -0.0000 3.3648 -6.4561 -1.5305 -0.0000 -5.2848
12 O :pz 0.8142 -0.0000 -0.0778 0.6970 -0.4701 -0.0000 -0.2913
13 O :pz -2.2579 0.0000 0.4629 0.8377 0.8491 0.0000 1.9278
14 O :dxx 0.0422 -0.0528 -0.0569 0.0271 -0.1440 0.5462 0.3435
15 O :dyy 0.0422 0.0528 -0.0569 0.0271 -0.1440 -0.5462 0.3435
16 O :dzz -0.0812 0.0000 -0.0913 0.3246 0.3340 0.0000 -0.5302
Orbital 15
1 C :s -1.7895
2 C :s -6.0038
3 C :s 1.7954
4 C :pz -2.8770
5 C :pz 0.6557
6 C :dxx 0.1846
7 C :dyy 0.1846
8 C :dzz -0.4044
9 O :s 0.9633
10 O :s 4.7831
11 O :s 2.0288
12 O :pz -1.5042
13 O :pz -0.4303
14 O :dxx -0.6904
15 O :dyy -0.6904
16 O :dzz -0.2747
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460
2 C :px -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805
3 C :dxz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137
4 O :px 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052
5 O :px -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919
6 O :dxz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5710 -0.1851 1.5301 0.2868 -0.5799 2.0460
2 C :py -0.2199 -1.2694 -0.9321 -1.2997 -0.0029 -0.5805
3 C :dyz 0.0560 -0.0355 -0.0387 -0.6134 -1.2201 1.0137
4 O :py 0.8404 0.4470 -0.0536 -0.9953 1.2894 -0.9052
5 O :py -0.1967 0.5522 -0.8246 2.2219 -0.2217 -0.6919
6 O :dyz -0.0644 -0.0245 -0.0761 -0.0836 0.1832 1.3815
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9519 -0.5464
2 O :dxy 0.1056 1.0924
Total CPU time used in SIRIUS : 0.08 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:36:47 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -111.4915409179686208
Iter. 1: Coupled cluster CC2 energy : -111.4915194425180545
Iter. 2: Coupled cluster CC2 energy : -111.4924032503551388
Iter. 3: Coupled cluster CC2 energy : -111.4924893922500075
Iter. 4: Coupled cluster CC2 energy : -111.4924715844781815
Iter. 5: Coupled cluster CC2 energy : -111.4924720735512835
Iter. 6: Coupled cluster CC2 energy : -111.4924722923064877
Iter. 7: Coupled cluster CC2 energy : -111.4924722700704791
Iter. 8: Coupled cluster CC2 energy : -111.4924722672822810
CC2 energy converged to within 0.10D-07 is -111.492472267282
Final 2-norm of the CC vector function: 4.02419156D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total MP2 energy: -111.4915409180
Total CC2 energy: -111.4924722673
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5625821638 15.3086394094
2 0.7725794435 21.0229560686
3 0.8097870632 22.0354269050
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.929890103461403
@@ 1 2 -110.719892823827564
@@ 1 3 -110.682685204082276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4149 %
Double Excitation Contribution : 2.5851 %
||T1||/||T2|| : 6.1387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.983613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.035364 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.085231 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.044756 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.057422 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.057422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1678 %
Double Excitation Contribution : 1.8322 %
||T1||/||T2|| : 7.3198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.485714 |
| 1 1 | 2 5 | 46 | | 0.842121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.029882 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.046501 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.030221 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.030221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1581 %
Double Excitation Contribution : 2.8419 %
||T1||/||T2|| : 5.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.828727 |
| 1 1 | 2 5 | 46 | | 0.487848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.052134 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.051459 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.042427 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.051459 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.042427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033716
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5389006625 14.6642329776
2 0.6445025249 17.5378058284
3 0.7535497789 20.5051325554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.953571604807735
@@ 1 2 -110.847969742415287
@@ 1 3 -110.738922488365574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.1619 % / 0.5113 %
||T1||/||T2|| : 12.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.992305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032359 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.022981 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020269 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.028153 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020269 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.028153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7764 %
Double Excitation Contribution (+/-): 0.0552 % / 0.1685 %
||T1||/||T2|| : 21.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.012001 |
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | -0.010177 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.010657 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.010657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199776
Printed all double excitations greater than 0.009458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.3251 % / 0.5961 %
||T1||/||T2|| : 10.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.936613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.021870 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.024867 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.027008 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.019764 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.022924 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.024867 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.027008 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.019764 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019196
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4890854660 13.3086925256
2 0.7182341835 19.5441463196
3 0.7929862339 21.5782530841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.003386801327551
@@ 2 2 -110.774238083794131
@@ 2 3 -110.699486033374683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5366 %
Double Excitation Contribution : 2.4634 %
||T1||/||T2|| : 6.2924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.981645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.042130 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085064 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.047006 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.042325 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.041148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5884 %
Double Excitation Contribution : 3.4116 %
||T1||/||T2|| : 5.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.964076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052830 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080490 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048191 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067416 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047162 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3891 %
Double Excitation Contribution : 1.6109 %
||T1||/||T2|| : 7.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.981586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.051168 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.029116 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.030847 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.025796 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.028581 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.027531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025385
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4038596217 10.9895793324
2 0.6892745375 18.7561142671
3 0.7358144685 20.0225302102
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.088612645601529
@@ 2 2 -110.803197729744284
@@ 2 3 -110.756657798759150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5986 %
Double Excitation Contribution (+/-): 0.0852 % / 0.3162 %
||T1||/||T2|| : 15.7518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.974148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023947 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.015526 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.017698 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | 0.013309 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.018619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.3387 % / 0.7633 %
||T1||/||T2|| : 9.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.960897 |
| 2 1 | 2 4 | 17 | | -0.205274 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028080 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028611 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.023866 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022515 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026670 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032379 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.021204 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6227 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2800 %
||T1||/||T2|| : 16.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.964828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015202 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012714 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.015948 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.012732 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.012903 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.014938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4890854660 13.3086925256
2 0.7182341835 19.5441463196
3 0.7929862339 21.5782530841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.003386801327551
@@ 3 2 -110.774238083794131
@@ 3 3 -110.699486033374683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5366 %
Double Excitation Contribution : 2.4634 %
||T1||/||T2|| : 6.2924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.981645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.042130 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.085064 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.047006 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.041148 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.042325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5884 %
Double Excitation Contribution : 3.4116 %
||T1||/||T2|| : 5.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.964076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052830 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067416 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047162 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080490 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048191 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.043044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3891 %
Double Excitation Contribution : 1.6109 %
||T1||/||T2|| : 7.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.981586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.051168 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.029116 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.030847 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.027531 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.025796 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.028581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4038596217 10.9895793324
2 0.6892745375 18.7561142671
3 0.7358144685 20.0225302102
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.088612645601529
@@ 3 2 -110.803197729744284
@@ 3 3 -110.756657798759150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5986 %
Double Excitation Contribution (+/-): 0.0852 % / 0.3162 %
||T1||/||T2|| : 15.7518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.974148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023947 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.015526 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.018619 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.017698 |
| 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | -0.013309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.3387 % / 0.7633 %
||T1||/||T2|| : 9.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.960897 |
| 3 1 | 2 4 | 17 | | -0.205274 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028080 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032379 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022801 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028611 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.023866 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022515 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026670 |
| 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.021204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6227 %
Double Excitation Contribution (+/-): 0.0973 % / 0.2800 %
||T1||/||T2|| : 16.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.964828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.015202 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012714 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.015948 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.012732 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.012903 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.014938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199622
Printed all double excitations greater than 0.012285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8534552452 23.2236985831
2 0.8559261466 23.2909352316
3 1.1578442791 31.5065455349
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.639017022085113
@@ 4 2 -110.636546120639693
@@ 4 3 -110.334627988144945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6658 %
Double Excitation Contribution : 2.3342 %
||T1||/||T2|| : 6.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.681585 |
| 3 2 | 1 1 | 11 | | 0.681585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035176 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.032202 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035176 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035176 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.032202 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197652
Printed all double excitations greater than 0.030556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2737 %
Double Excitation Contribution : 2.7263 %
||T1||/||T2|| : 5.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.683827 |
| 3 2 | 1 1 | 11 | | 0.683827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044574 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041080 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037617 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037617 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.041080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6377 %
Double Excitation Contribution : 2.3623 %
||T1||/||T2|| : 6.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.688915 |
| 3 2 | 2 1 | 12 | | 0.688915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | 0.007561 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | 0.007561 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | -0.006944 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | -0.018395 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | 0.007137 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | 0.007629 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011128 |
| 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | 0.007572 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.007861 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | -0.006944 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | 587 | 0.006882 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | -0.018395 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | 624 | 0.006882 |
| 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.014982 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | 0.007137 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | 0.007629 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011128 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.007946 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.017576 |
| 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | 0.007572 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.017576 |
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.024356 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | 0.009392 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.007861 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | 0.009392 |
| 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | -0.008879 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | -0.012702 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | -0.016688 |
| 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | 0.006491 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | -0.015764 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | 0.011138 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | 0.011030 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | 0.009550 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | -0.007695 |
| 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | -0.010030 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | 0.011030 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | 0.009550 |
| 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | -0.008879 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | -0.012702 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | -0.016688 |
| 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | 0.006491 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | -0.007695 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | 0.015764 |
| 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | 0.010030 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | -0.011138 |
| 4 1 2 2 | 2 1 1 1 | 27 26 | 977 | 0.006833 |
| 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.009804 |
| 1 1 3 2 | 10 4 1 1 | 37 29 | 1101 | 0.006833 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.010203 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | 0.008282 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.014263 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | 2151 | 0.008457 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | 2152 | -0.007387 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | -0.008478 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | -0.010152 |
| 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | 0.006465 |
| 4 1 1 1 | 1 5 4 4 | 7 38 | 2191 | 0.006236 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | -0.015700 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | -0.008077 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | -0.008780 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.009653 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | 0.009009 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | 0.007302 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | -0.016649 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.010203 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.022079 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | -0.009174 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | 0.008478 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | -0.010152 |
| 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | -0.006465 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.008282 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | 0.008780 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.009653 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.014877 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | 2156 | 0.009281 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | 2157 | -0.006705 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | 0.021851 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | 0.009182 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.029961 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | -0.029140 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | -0.008299 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.008282 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.014877 |
| 3 1 2 1 | 2 8 1 5 | 12 52 | 2476 | 0.009281 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | 2477 | -0.006705 |
| 3 1 2 1 | 2 10 1 5 | 12 54 | 2516 | 0.006236 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | -0.015700 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | -0.008077 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.022079 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | -0.009174 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.008282 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.025687 |
| 2 1 3 1 | 2 6 1 4 | 17 39 | 2221 | -0.006414 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | -0.027512 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | 0.008296 |
| 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | -0.007483 |
| 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | -0.013644 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.014263 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | 2481 | 0.008457 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | 2482 | -0.007387 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | 0.021851 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | 0.009182 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.025687 |
| 2 1 3 1 | 2 11 1 5 | 17 55 | 2541 | -0.006414 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | -0.027512 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | 0.008296 |
| 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | -0.007483 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.029961 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | -0.029140 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | -0.008299 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | -0.016649 |
| 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | -0.013644 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | 0.009009 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | 0.007302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.006148
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8271521004 22.5079536028
2 0.8522839658 23.1918264501
3 1.1290852283 30.7239719530
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.665320166930258
@@ 4 2 -110.640188301454756
@@ 4 3 -110.363387038985195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2973 %
Double Excitation Contribution (+/-): 0.1981 % / 0.5046 %
||T1||/||T2|| : 11.8871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678705 |
| 3 2 | 1 1 | 11 | | 0.678705 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | 0.006427 |
| 3 2 1 1 | 4 1 4 3 | 19 11 | (-) 399 | -0.003477 |
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | -0.003771 |
| 3 2 1 1 | 1 1 5 3 | 21 11 | (-) 401 | 0.004608 |
| 3 2 1 1 | 3 1 5 3 | 23 11 | (-) 403 | -0.003749 |
| 3 2 1 1 | 2 1 3 4 | 12 16 | (+) 582 | 0.003822 |
| 3 2 1 1 | 1 2 3 4 | 11 17 | (+) 619 | -0.003822 |
| 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | -0.006427 |
| 3 2 1 1 | 1 4 3 4 | 11 19 | (-) 695 | 0.003477 |
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | 0.003771 |
| 3 2 1 1 | 1 1 3 5 | 11 21 | (-) 771 | -0.004608 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.004645 |
| 3 2 1 1 | 3 1 5 5 | 23 21 | (-) 783 | -0.003607 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.004645 |
| 3 2 1 1 | 1 3 3 5 | 11 23 | (-) 847 | 0.003749 |
| 3 2 1 1 | 1 3 5 5 | 21 23 | (-) 857 | 0.003607 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.004816 |
| 1 2 3 1 | 2 1 1 3 | 29 11 | (-) 409 | 0.006117 |
| 1 2 3 1 | 6 1 1 3 | 33 11 | (-) 413 | -0.004381 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (+) 417 | 0.004488 |
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | -0.007220 |
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.005831 |
| 1 2 3 1 | 3 1 1 5 | 30 21 | (-) 790 | -0.003435 |
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.006931 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (+) 961 | 0.004488 |
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | 0.007220 |
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.006931 |
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.005831 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.004816 |
| 3 1 1 2 | 1 6 3 1 | 11 31 | (-) 1151 | 0.006117 |
| 3 1 1 2 | 1 7 5 1 | 21 32 | (-) 1199 | 0.003435 |
| 3 1 1 2 | 1 10 3 1 | 11 35 | (-) 1303 | -0.004381 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.008467 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.008375 |
| 4 1 1 1 | 1 2 3 4 | 5 35 | (+) 2129 | -0.005091 |
| 4 1 1 1 | 1 2 3 4 | 5 35 | (-) 2129 | 0.005347 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.009766 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.011615 |
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.003799 |
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.004332 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.016081 |
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.003565 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.013658 |
| 4 1 1 1 | 2 3 5 4 | 10 36 | (-) 2154 | 0.003606 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.004087 |
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.005316 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (+) 2270 | -0.004359 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.005275 |
| 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.003386 |
| 4 1 1 1 | 2 2 3 5 | 6 46 | (-) 2350 | 0.003972 |
| 4 1 1 1 | 2 2 4 5 | 8 46 | (-) 2352 | -0.004084 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.003475 |
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | -0.003801 |
| 4 1 1 1 | 2 7 1 5 | 2 51 | (+) 2446 | -0.005303 |
| 4 1 1 1 | 2 7 1 5 | 2 51 | (-) 2446 | 0.005089 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.008467 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.008375 |
| 4 1 1 1 | 2 7 5 5 | 10 51 | (+) 2454 | -0.005091 |
| 4 1 1 1 | 2 7 5 5 | 10 51 | (-) 2454 | 0.005347 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.009528 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.015376 |
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.004798 |
| 4 1 1 1 | 2 8 2 5 | 4 52 | (+) 2468 | 0.006243 |
| 4 1 1 1 | 2 8 2 5 | 4 52 | (-) 2468 | -0.006949 |
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.004332 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.004087 |
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.005316 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.004724 |
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.005266 |
| 3 1 2 1 | 5 1 1 4 | 15 34 | (+) 2119 | -0.003854 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.007796 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.005880 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.014323 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.003455 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.012753 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.011659 |
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.005582 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.009766 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.011615 |
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.003799 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.014323 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.011659 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | 0.003475 |
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.003801 |
| 2 1 3 1 | 2 1 1 4 | 17 34 | (+) 2121 | -0.005303 |
| 2 1 3 1 | 2 1 1 4 | 17 34 | (-) 2121 | 0.005089 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.009528 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.015376 |
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | 0.004798 |
| 2 1 3 1 | 4 2 1 4 | 19 35 | (+) 2143 | 0.006243 |
| 2 1 3 1 | 4 2 1 4 | 19 35 | (-) 2143 | -0.006949 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.004724 |
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.005266 |
| 2 1 3 1 | 5 6 1 5 | 20 50 | (+) 2444 | -0.003854 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.007796 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.005880 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.016081 |
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.003565 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.013658 |
| 2 1 3 1 | 5 8 1 5 | 20 52 | (-) 2484 | 0.003606 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.003455 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.012753 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.003386 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (+) 2595 | -0.004359 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.005275 |
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.005582 |
| 4 3 1 3 | 2 2 3 1 | 6 62 | (-) 2670 | 0.003972 |
| 4 3 1 3 | 2 2 4 1 | 8 62 | (-) 2672 | -0.004084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1237 %
Double Excitation Contribution (+/-): 0.2287 % / 0.6476 %
||T1||/||T2|| : 10.6353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.686212 |
| 3 2 | 1 1 | 11 | | -0.686212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.022024 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019440 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.019440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.1443 % / 0.5173 %
||T1||/||T2|| : 12.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.685426 |
| 3 2 | 2 1 | 12 | | 0.685426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | 0.003571 |
| 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.004015 |
| 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | -0.003434 |
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | -0.003771 |
| 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005887 |
| 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.003790 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | -0.003571 |
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | 0.005052 |
| 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.004015 |
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | -0.005052 |
| 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | 0.003434 |
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | 0.003771 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.004964 |
| 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005887 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.011278 |
| 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.004964 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.011278 |
| 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | -0.003885 |
| 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.003790 |
| 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | 0.003885 |
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.007230 |
| 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | -0.007498 |
| 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | 0.006450 |
| 4 2 2 1 | 2 3 1 5 | 27 23 | (-) 863 | 0.003308 |
| 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | 0.005479 |
| 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | -0.004735 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | 0.004182 |
| 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | -0.007593 |
| 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | -0.005498 |
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.004101 |
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.004294 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | 0.004182 |
| 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | 0.007593 |
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.004294 |
| 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | 0.005498 |
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.007230 |
| 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | 0.007498 |
| 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | -0.006450 |
| 3 1 1 2 | 3 4 5 1 | 23 29 | (-) 1087 | -0.003308 |
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | 0.004101 |
| 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | 0.005479 |
| 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | -0.004735 |
| 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004746 |
| 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | 0.003785 |
| 4 1 2 2 | 2 6 1 1 | 27 31 | (-) 1167 | 0.003356 |
| 1 1 3 2 | 2 4 1 1 | 29 29 | (-) 1093 | 0.003356 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.006016 |
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005762 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004506 |
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.005061 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.007063 |
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.005361 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | 0.003572 |
| 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | 0.004177 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | -0.004196 |
| 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | 0.005014 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | -0.003311 |
| 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | 0.007759 |
| 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | 0.003974 |
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004292 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003595 |
| 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004760 |
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | -0.003966 |
| 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | -0.003472 |
| 4 1 1 1 | 1 10 1 4 | 1 43 | (-) 2285 | -0.003520 |
| 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | 0.004820 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.006016 |
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005762 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.012164 |
| 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | 0.004554 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | -0.003572 |
| 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | -0.004177 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | -0.004196 |
| 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | 0.005014 |
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.003969 |
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004292 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003595 |
| 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004760 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.006958 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.007265 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.007876 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.007228 |
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.004905 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | 0.009168 |
| 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | -0.010783 |
| 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | -0.004521 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.014157 |
| 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | 0.012929 |
| 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | 0.003628 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004506 |
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.005061 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.007265 |
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.004905 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | -0.003311 |
| 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | 0.007759 |
| 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | 0.003974 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.012164 |
| 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | 0.004554 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.003969 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.012083 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | -0.005547 |
| 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | 0.012116 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | 0.003379 |
| 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | -0.003825 |
| 2 1 3 1 | 2 9 1 4 | 17 42 | (-) 2281 | 0.003370 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.006958 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.007063 |
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.005361 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | 0.009168 |
| 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | -0.010783 |
| 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | -0.004521 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.007876 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.012083 |
| 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | 0.012116 |
| 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | -0.003825 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.014157 |
| 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | 0.012929 |
| 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | 0.003628 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.007228 |
| 4 2 1 2 | 1 4 1 1 | 1 59 | (-) 2605 | -0.003520 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | 0.005547 |
| 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | 0.004820 |
| 4 2 1 2 | 1 4 4 1 | 7 59 | (-) 2611 | 0.003370 |
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | -0.003966 |
| 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | -0.003472 |
| 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | -0.003379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -111.4924722672822810
Iter. 1: Coupled cluster CCSD energy : -111.5020568364808895
Iter. 2: Coupled cluster CCSD energy : -111.5056713728464075
Iter. 3: Coupled cluster CCSD energy : -111.5056389560275676
Iter. 4: Coupled cluster CCSD energy : -111.5056523328266849
Iter. 5: Coupled cluster CCSD energy : -111.5056536640091736
Iter. 6: Coupled cluster CCSD energy : -111.5056533111926171
Iter. 7: Coupled cluster CCSD energy : -111.5056534420935179
Iter. 8: Coupled cluster CCSD energy : -111.5056534329612248
CCSD energy converged to within 0.10D-07 is -111.505653432961
Final 2-norm of the CC vector function: 6.73861288D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4924722673
Total CCSD energy: -111.5056534330
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5578526462 15.1799426890
2 0.7681839445 20.9033484566
3 0.8083259719 21.9956685877
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.947800786734661
@@ 1 2 -110.737469488501972
@@ 1 3 -110.697327461081926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8686 %
Double Excitation Contribution : 4.1314 %
||T1||/||T2|| : 4.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.975686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.111432 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058386 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068997 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9384 %
Double Excitation Contribution : 3.0616 %
||T1||/||T2|| : 5.6270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.429481 |
| 1 1 | 2 5 | 46 | | 0.865531 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.076009 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.036583 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.036583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2780 %
Double Excitation Contribution : 3.7220 %
||T1||/||T2|| : 5.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.849114 |
| 1 1 | 2 5 | 46 | | 0.428170 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.055394 |
| 1 1 1 1 | 6 1 4 4 | 39 34 | 775 | 0.038811 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.043781 |
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.039765 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.049407 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.042692 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.049407 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.042692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038585
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5357623125 14.5788341313
2 0.6455025983 17.5650192100
3 0.7524982114 20.4765179489
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.969891120437879
@@ 1 2 -110.860150834693172
@@ 1 3 -110.753155221519123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9929 %
Double Excitation Contribution (+/-): 0.1612 % / 0.8459 %
||T1||/||T2|| : 9.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.044411 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.027414 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.020092 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.034848 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.020092 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.034848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6018 %
Double Excitation Contribution (+/-): 0.0652 % / 0.3330 %
||T1||/||T2|| : 15.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.988148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.014690 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015446 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.013951 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.013951 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.013504 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.013227 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.012723 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.013504 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.013227 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.012723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199601
Printed all double excitations greater than 0.012621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9656 %
Double Excitation Contribution (+/-): 0.3120 % / 0.7224 %
||T1||/||T2|| : 9.7812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.930165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.022817 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.022466 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.022425 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026917 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023391 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.022425 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026917 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4831001066 13.1458226138
2 0.7200739439 19.5942087470
3 0.7891880377 21.4748989075
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.022553326315403
@@ 2 2 -110.785579489062783
@@ 2 3 -110.716465395270149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7104 %
Double Excitation Contribution : 4.2896 %
||T1||/||T2|| : 4.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049706 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122238 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.061393 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.044425 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.051851 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.049115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9661 %
Double Excitation Contribution : 4.0339 %
||T1||/||T2|| : 4.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.959653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052394 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085307 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.049033 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.065386 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.045560 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046055 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.042465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7309 %
Double Excitation Contribution : 3.2691 %
||T1||/||T2|| : 5.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.089972 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.043256 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.042950 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.039944 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.040093 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036161
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033354283 10.9753153046
2 0.6903885624 18.7864284267
3 0.7327450368 19.9390067244
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.102318004672895
@@ 2 2 -110.815264870520423
@@ 2 3 -110.772908396156268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3676 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5470 %
||T1||/||T2|| : 12.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.035521 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021170 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021336 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.2968 % / 0.9111 %
||T1||/||T2|| : 9.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.957820 |
| 2 1 | 2 4 | 17 | | -0.213133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028627 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.025929 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.023687 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.032592 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.022594 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2689 %
Double Excitation Contribution (+/-): 0.1226 % / 0.6085 %
||T1||/||T2|| : 11.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.964658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024298 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.022856 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022824 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.018626 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017944 |
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017419 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017101
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4831001066 13.1458226138
2 0.7200739439 19.5942087470
3 0.7891880377 21.4748989075
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.022553326315403
@@ 3 2 -110.785579489062783
@@ 3 3 -110.716465395270134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7104 %
Double Excitation Contribution : 4.2896 %
||T1||/||T2|| : 4.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049706 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122238 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.061393 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.049115 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.044425 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.051851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9661 %
Double Excitation Contribution : 4.0339 %
||T1||/||T2|| : 4.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.959653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.052394 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.065386 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.045560 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085307 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.049033 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.046055 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.042465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7309 %
Double Excitation Contribution : 3.2691 %
||T1||/||T2|| : 5.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.089972 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.043256 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.042950 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.040093 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.039944 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036161
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4033354283 10.9753153046
2 0.6903885624 18.7864284267
3 0.7327450368 19.9390067244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.102318004672895
@@ 3 2 -110.815264870520423
@@ 3 3 -110.772908396156268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3676 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5470 %
||T1||/||T2|| : 12.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.035521 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021170 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024024 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.2968 % / 0.9111 %
||T1||/||T2|| : 9.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.957820 |
| 3 1 | 2 4 | 17 | | -0.213133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.028627 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.032592 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.022594 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.025929 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.023242 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.023687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2689 %
Double Excitation Contribution (+/-): 0.1226 % / 0.6085 %
||T1||/||T2|| : 11.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.964658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.024298 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.022856 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.022824 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017944 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.018626 |
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017419 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.024651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017101
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8470332038 23.0489459474
2 0.8503995470 23.1405488042
3 1.1236078926 30.5749260680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.658620229153229
@@ 4 2 -110.655253886003820
@@ 4 3 -110.382045540319353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7699 %
Double Excitation Contribution : 6.2301 %
||T1||/||T2|| : 3.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.670329 |
| 3 2 | 1 1 | 11 | | 0.670329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.145935 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.058471 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.058471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7766 %
Double Excitation Contribution : 3.2234 %
||T1||/||T2|| : 5.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.678491 |
| 3 2 | 1 1 | 11 | | 0.678491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.036293 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.042773 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.036293 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.036293 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.042773 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.036293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5908 %
Double Excitation Contribution : 89.4092 %
||T1||/||T2|| : 0.3442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.129735 |
| 2 3 | 2 1 | 17 | | 0.092932 |
| 3 2 | 1 1 | 11 | | 0.129735 |
| 3 2 | 2 1 | 12 | | 0.092932 |
| 4 1 | 1 5 | 9 | | -0.232874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.849417 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.245970 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.245970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.065087
Printed all double excitations greater than 0.189113
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8241367548 22.4259018776
2 0.8418240976 22.9071989579
3 1.1058150623 30.0907585257
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.681516678118356
@@ 4 2 -110.663829335327051
@@ 4 3 -110.399838370651494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1068 %
Double Excitation Contribution (+/-): 0.1897 % / 0.7036 %
||T1||/||T2|| : 10.5336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.678005 |
| 3 2 | 1 1 | 11 | | 0.678005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.020814 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.020814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0262 %
Double Excitation Contribution (+/-): 0.2223 % / 1.7515 %
||T1||/||T2|| : 7.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.681418 |
| 3 2 | 1 1 | 11 | | -0.681418 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.082565 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.031346 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.031346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8551 %
Double Excitation Contribution (+/-): 0.6223 % / 87.5227 %
||T1||/||T2|| : 0.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.229244 |
| 3 2 | 1 1 | 11 | | -0.229244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.859516 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.213484 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.213484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.068862
Printed all double excitations greater than 0.187771
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -111.5056534329612248
Iter. 1: Coupled cluster CC3 energy : -111.5096848047405160
Iter. 2: Coupled cluster CC3 energy : -111.5098066847526184
Iter. 3: Coupled cluster CC3 energy : -111.5099013699404082
Iter. 4: Coupled cluster CC3 energy : -111.5099082714297083
Iter. 5: Coupled cluster CC3 energy : -111.5099070217747652
Iter. 6: Coupled cluster CC3 energy : -111.5099070678864450
Iter. 7: Coupled cluster CC3 energy : -111.5099070771186405
CC3 energy converged to within 0.10D-07 is -111.509907077119
Final 2-norm of the CC vector function: 1.11765949D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.5056534330
Total CC3 energy: -111.5099070771
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5579456333 15.1824729960
2 0.7672968321 20.8792089017
3 0.8092553391 22.0209579565
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.951961443818973
@@ 1 2 -110.742610245006929
@@ 1 3 -110.700651738008844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2838 %
Double Excitation Contribution : 4.7162 %
||T1||/||T2|| : 4.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043888 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118669 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060253 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074081 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5558 %
Double Excitation Contribution : 3.4442 %
||T1||/||T2|| : 5.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.400268 |
| 1 1 | 2 5 | 46 | | 0.878010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078669 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043047 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4228 %
Double Excitation Contribution : 4.5772 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.852445 |
| 1 1 | 2 5 | 46 | | 0.407067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065135 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.052415 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059074 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.046165 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059074 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.046165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
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= 0.809255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557946 15.182472
2 0.767297 20.879205
3 0.809257 22.020991
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.700650529709108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2838 %
Double Excitation Contribution : 4.7162 %
||T1||/||T2|| : 4.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043888 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118669 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060253 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074081 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5558 %
Double Excitation Contribution : 3.4442 %
||T1||/||T2|| : 5.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.400255 |
| 1 1 | 2 5 | 46 | | 0.878016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078670 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043047 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4228 %
Double Excitation Contribution : 4.5772 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.852450 |
| 1 1 | 2 5 | 46 | | 0.407056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065136 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.052415 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.059074 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.046166 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.059074 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.046166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
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= 0.767297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557960 15.182874
2 0.767317 20.879756
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.742590151822228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2906 %
Double Excitation Contribution : 4.7094 %
||T1||/||T2|| : 4.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043800 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118572 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060241 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.074027 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.074027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195234
Printed all double excitations greater than 0.043402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5601 %
Double Excitation Contribution : 3.4399 %
||T1||/||T2|| : 5.2982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | -0.400333 |
| 1 1 | 2 5 | 46 | | 0.878005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.078649 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.043002 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.043002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037094
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558024 15.184600
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.951883285969089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3252 %
Double Excitation Contribution : 4.6748 %
||T1||/||T2|| : 4.5157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.972916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043347 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.118090 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.060158 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073753 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043243
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.752498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5360803335 14.5874879218
2 0.6458505114 17.5744864078
3 0.7546810458 20.5359158923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.973826743634191
@@ 1 2 -110.864056565723345
@@ 1 3 -110.755226031353644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8616 %
Double Excitation Contribution (+/-): 0.1814 % / 0.9570 %
||T1||/||T2|| : 9.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046930 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028988 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021490 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037261 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021490 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5584 %
Double Excitation Contribution (+/-): 0.0727 % / 0.3689 %
||T1||/||T2|| : 15.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.987981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015822 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015918 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014702 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014702 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014364 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014356 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013533 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014364 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014356 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7468 %
Double Excitation Contribution (+/-): 0.3880 % / 0.8652 %
||T1||/||T2|| : 8.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.925726 |
| 2 2 | 1 1 | 56 | | -0.202465 |
| 3 3 | 1 1 | 61 | | -0.202465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023630 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026171 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026369 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031220 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024785 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026369 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031220 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022389
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= 0.754681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536081 14.587511
2 0.645851 17.574491
3 0.754686 20.536045
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.755221284669403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8616 %
Double Excitation Contribution (+/-): 0.1814 % / 0.9570 %
||T1||/||T2|| : 9.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046930 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028988 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021490 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037261 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021490 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5584 %
Double Excitation Contribution (+/-): 0.0727 % / 0.3689 %
||T1||/||T2|| : 15.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.987981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015822 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015918 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014702 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014702 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014364 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014356 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013533 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014364 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014356 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199558
Printed all double excitations greater than 0.013291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7468 %
Double Excitation Contribution (+/-): 0.3880 % / 0.8652 %
||T1||/||T2|| : 8.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 34 | | 0.925726 |
| 2 2 | 1 1 | 56 | | -0.202465 |
| 3 3 | 1 1 | 61 | | -0.202465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023630 |
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.026171 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026369 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.031220 |
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024785 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026369 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.031220 |
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022389
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= 0.645851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536107 14.588218
2 0.645862 17.574790
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.864045391149688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8649 %
Double Excitation Contribution (+/-): 0.1808 % / 0.9542 %
||T1||/||T2|| : 9.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046858 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028943 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021449 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037202 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021449 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5593 %
Double Excitation Contribution (+/-): 0.0725 % / 0.3682 %
||T1||/||T2|| : 15.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.987986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.015792 |
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | -0.015907 |
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | 0.014688 |
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | 0.014688 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.014348 |
| 1 2 2 1 | 2 1 1 5 | 27 21 | (-) 2517 | 0.014334 |
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | -0.013519 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.014348 |
| 1 3 3 1 | 2 1 1 5 | 29 21 | (-) 3313 | 0.014334 |
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | -0.013519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013277
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536141 14.589148
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.973765725168050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8688 %
Double Excitation Contribution (+/-): 0.1803 % / 0.9510 %
||T1||/||T2|| : 9.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.990122 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046768 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.028894 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | 0.021406 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.037135 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | 0.021406 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.037135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021272
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.789188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4828229883 13.1382818391
2 0.7212703178 19.6267637378
3 0.7875711455 21.4309010317
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.027084088852931
@@ 2 2 -110.788636759284103
@@ 2 3 -110.722335931660837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2434 %
Double Excitation Contribution : 4.7566 %
||T1||/||T2|| : 4.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048354 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055457 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0146 %
Double Excitation Contribution : 4.9854 %
||T1||/||T2|| : 4.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.954733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098950 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052412 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077435 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048973 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.971008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.042135 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043635 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
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= 0.787571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482823 13.138295
2 0.721269 19.626716
3 0.787573 21.430938
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.722334561942489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2434 %
Double Excitation Contribution : 4.7566 %
||T1||/||T2|| : 4.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048354 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055457 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0146 %
Double Excitation Contribution : 4.9854 %
||T1||/||T2|| : 4.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.954733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098950 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052412 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077435 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048973 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.971008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 |
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 |
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | 0.042135 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.043635 |
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
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= 0.721269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482851 13.139052
2 0.721241 19.625957
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.788666388826172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2519 %
Double Excitation Contribution : 4.7481 %
||T1||/||T2|| : 4.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056630 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127703 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063203 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048311 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055395 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0353 %
Double Excitation Contribution : 4.9647 %
||T1||/||T2|| : 4.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.954847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061450 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.098653 |
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.052360 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077157 |
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048919 |
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047898 |
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.050217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044563
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482937 13.141387
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.026969959529268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.970549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056074 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127324 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063118 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.048114 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.055182 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | 0.052467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.732745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4035004889 10.9798068334
2 0.6916890818 18.8218173587
3 0.7313684681 19.9015483838
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.106406588179766
@@ 2 2 -110.818217995320055
@@ 2 3 -110.778538609044901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1125 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.955884 |
| 2 1 | 2 4 | 17 | | -0.213566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030538 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028429 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1392 % / 0.6807 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.963714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020025 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019436 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.026521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
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= 0.731368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403501 10.979808
2 0.691686 18.821734
3 0.731369 19.901565
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.778537989835698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1125 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.955884 |
| 2 1 | 2 4 | 17 | | -0.213566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030538 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028429 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1392 % / 0.6807 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.963715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.020025 |
| 2 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.019436 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.026521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
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= 0.691686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403502 10.979852
2 0.691671 18.821328
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.818235969983462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022569 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5240 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1101 %
||T1||/||T2|| : 8.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.955914 |
| 2 1 | 2 4 | 17 | | -0.213535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033567 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.030481 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.028369 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.038330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024298
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403607 10.982704
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403607 10.982704
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.106300128503591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3121 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5955 %
||T1||/||T2|| : 12.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.973573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036807 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021802 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.022466 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.025481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016588
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.789188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4828229883 13.1382818391
2 0.7212703178 19.6267637378
3 0.7875711455 21.4309010317
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.027084088852931
@@ 3 2 -110.788636759284088
@@ 3 3 -110.722335931660837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2434 %
Double Excitation Contribution : 4.7566 %
||T1||/||T2|| : 4.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052750 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048354 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0146 %
Double Excitation Contribution : 4.9854 %
||T1||/||T2|| : 4.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.954733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077435 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048973 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098950 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052412 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.971008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043635 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.042135 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
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= 0.787571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482823 13.138295
2 0.721269 19.626716
3 0.787573 21.430938
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.722334561942489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2434 %
Double Excitation Contribution : 4.7566 %
||T1||/||T2|| : 4.4748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056773 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127813 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063231 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052750 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048354 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0146 %
Double Excitation Contribution : 4.9854 %
||T1||/||T2|| : 4.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.954733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061677 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077435 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048973 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098950 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052412 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047918 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.971008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.099074 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.046779 |
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | -0.044183 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.043635 |
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | 0.042135 |
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
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= 0.721269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482851 13.139052
2 0.721241 19.625957
Converged root to diff. 0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.788666388826172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2519 %
Double Excitation Contribution : 4.7481 %
||T1||/||T2|| : 4.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056630 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127703 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063203 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052686 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048311 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0353 %
Double Excitation Contribution : 4.9647 %
||T1||/||T2|| : 4.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.954847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.061450 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077157 |
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048919 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.098653 |
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.052360 |
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.047898 |
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.050217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.194972
Printed all double excitations greater than 0.044563
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.482937 13.141387
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.026969959529268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.970549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056074 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127324 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.063118 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | 0.052467 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.048114 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | 0.055182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.732745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4035004889 10.9798068334
2 0.6916890818 18.8218173587
3 0.7313684681 19.9015483838
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.106406588179766
@@ 3 2 -110.818217995320055
@@ 3 3 -110.778538609044901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1125 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.955884 |
| 3 1 | 2 4 | 17 | | -0.213566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038397 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030538 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1392 % / 0.6807 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.963714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019436 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020025 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.026521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
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= 0.731368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403501 10.979808
2 0.691686 18.821734
3 0.731369 19.901565
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.778537989835698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5208 %
Double Excitation Contribution (+/-): 0.3667 % / 1.1125 %
||T1||/||T2|| : 8.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.955884 |
| 3 1 | 2 4 | 17 | | -0.213566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033633 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038397 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030538 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1800 %
Double Excitation Contribution (+/-): 0.1392 % / 0.6807 %
||T1||/||T2|| : 10.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.963715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.026546 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.023475 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.023546 |
| 3 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.019436 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.020025 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.026521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018110
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= 0.691686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403502 10.979852
2 0.691671 18.821328
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.818235969983462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0930 % / 0.5997 %
||T1||/||T2|| : 11.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036943 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021846 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025597 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5240 %
Double Excitation Contribution (+/-): 0.3658 % / 1.1101 %
||T1||/||T2|| : 8.1702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.955914 |
| 3 1 | 2 4 | 17 | | -0.213535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.033567 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.038330 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.030481 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.028369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024298
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403607 10.982704
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403607 10.982704
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.106300128503591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3121 %
Double Excitation Contribution (+/-): 0.0924 % / 0.5955 %
||T1||/||T2|| : 12.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.973573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.036807 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.021802 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.025481 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.123608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8441576391 22.9706978513
2 0.8503383455 23.1388834291
3 1.0533187431 28.6622610136
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.665749438017841
@@ 4 2 -110.659568731573231
@@ 4 3 -110.456588334036553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9553 %
Double Excitation Contribution : 9.0447 %
||T1||/||T2|| : 3.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.659943 |
| 3 2 | 1 1 | 11 | | 0.659943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.199469 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.071143 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.071143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190741
Printed all double excitations greater than 0.060149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1694 %
Double Excitation Contribution : 3.8306 %
||T1||/||T2|| : 5.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676336 |
| 3 2 | 1 1 | 11 | | 0.676336 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041915 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.049341 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041915 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041915 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.049341 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2526 %
Double Excitation Contribution : 91.7474 %
||T1||/||T2|| : 0.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.160139 |
| 3 2 | 1 1 | 11 | | 0.160139 |
| 4 1 | 1 5 | 9 | | -0.173416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.877755 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.223017 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.223017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.057455
Printed all double excitations greater than 0.191570
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.053319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844262 22.973548
2 0.850339 23.138912
3 1.054883 28.704840
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844261 22.973502
2 0.850340 23.138926
3 1.054850 28.703916
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.455057526531959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0454 %
Double Excitation Contribution : 8.9546 %
||T1||/||T2|| : 3.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.660278 |
| 3 2 | 1 1 | 11 | | 0.660278 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.197814 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.070819 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.070819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190835
Printed all double excitations greater than 0.059849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1837 %
Double Excitation Contribution : 3.8163 %
||T1||/||T2|| : 5.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676394 |
| 3 2 | 1 1 | 11 | | 0.676394 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041775 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.049185 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041775 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041775 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.049185 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2075 %
Double Excitation Contribution : 91.7925 %
||T1||/||T2|| : 0.2990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.158856 |
| 3 2 | 1 1 | 11 | | 0.158856 |
| 4 1 | 1 5 | 9 | | -0.174520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.877430 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.223932 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.223932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.057297
Printed all double excitations greater than 0.191617
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= 0.850340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844535 22.980956
2 0.850353 23.139269
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.659554563615202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2810 %
Double Excitation Contribution : 8.7190 %
||T1||/||T2|| : 3.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.661148 |
| 3 2 | 1 1 | 11 | | 0.661148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.193465 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.069937 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.069937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2234 %
Double Excitation Contribution : 3.7766 %
||T1||/||T2|| : 5.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.676532 |
| 3 2 | 1 1 | 11 | | 0.676532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041416 |
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.048745 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041416 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041416 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.048745 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038867
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844540 22.981099
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.665367214249116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2810 %
Double Excitation Contribution : 8.7190 %
||T1||/||T2|| : 3.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.661148 |
| 3 2 | 1 1 | 11 | | 0.661148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.193465 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.069937 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.069937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191082
Printed all double excitations greater than 0.059056
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.105815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8247314634 22.4420847210
2 0.8381467490 22.8071332119
3 1.0324959754 28.0956446821
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.685175613704388
@@ 4 2 -110.671760328097676
@@ 4 3 -110.477411101708825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.2283 % / 0.8311 %
||T1||/||T2|| : 9.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677476 |
| 3 2 | 1 1 | 11 | | 0.677476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023910 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9455 %
Double Excitation Contribution (+/-): 0.2733 % / 2.7812 %
||T1||/||T2|| : 5.6337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677547 |
| 3 2 | 1 1 | 11 | | -0.677547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.118240 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.039362 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.039362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3689 %
Double Excitation Contribution (+/-): 0.6508 % / 77.9803 %
||T1||/||T2|| : 0.5213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.314248 |
| 3 2 | 1 1 | 11 | | -0.314248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.821065 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.185632 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.185632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.092453
Printed all double excitations greater than 0.177348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.032496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824719 22.441758
2 0.838287 22.810937
3 1.034158 28.140865
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.034158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824714 22.441614
2 0.838285 22.810906
3 1.034121 28.139868
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.475785909834428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9444 %
Double Excitation Contribution (+/-): 0.2274 % / 0.8282 %
||T1||/||T2|| : 9.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677496 |
| 3 2 | 1 1 | 11 | | 0.677496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023841 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9834 %
Double Excitation Contribution (+/-): 0.2719 % / 2.7446 %
||T1||/||T2|| : 5.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677683 |
| 3 2 | 1 1 | 11 | | -0.677683 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.117067 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.039140 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.039140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0236 %
Double Excitation Contribution (+/-): 0.6512 % / 78.3252 %
||T1||/||T2|| : 0.5159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.311712 |
| 3 2 | 1 1 | 11 | | -0.311712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.822441 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.186816 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.186816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.091703
Printed all double excitations greater than 0.177737
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= 0.838285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824696 22.441122
2 0.838617 22.819938
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= 0.838617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824696 22.441131
2 0.838618 22.819943
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 -110.671289576013763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9551 %
Double Excitation Contribution (+/-): 0.2248 % / 0.8201 %
||T1||/||T2|| : 9.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677538 |
| 3 2 | 1 1 | 11 | | 0.677538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023637 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0741 %
Double Excitation Contribution (+/-): 0.2685 % / 2.6574 %
||T1||/||T2|| : 5.7600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677997 |
| 3 2 | 1 1 | 11 | | -0.677997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.114227 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.038609 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.038609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034211
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824695 22.441080
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.685212536930706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.2246 % / 0.8197 %
||T1||/||T2|| : 9.7344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.677539 |
| 3 2 | 1 1 | 11 | | 0.677539 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.023629 |
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.023629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.2602137600
Total MP2 energy: -111.4915409180
Total CC2 energy: -111.4924722673
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5625822 | 15.30864 | 123472.512 | 97.41 |
| ^1A1 | 2 | 0.7725794 | 21.02296 | 169561.587 | 98.17 |
| ^1A1 | 3 | 0.8097871 | 22.03543 | 177727.716 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5389007 | 14.66423 | 118275.023 | 99.33 |
| ^3A1 | 2 | 0.6445025 | 17.53781 | 141451.953 | 99.78 |
| ^3A1 | 3 | 0.7535498 | 20.50513 | 165385.058 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4890855 | 13.30869 | 107341.851 | 97.54 |
| ^1B1 | 2 | 0.7182342 | 19.54415 | 157634.181 | 96.59 |
| ^1B1 | 3 | 0.7929862 | 21.57825 | 174040.360 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4038596 | 10.98958 | 88636.941 | 99.60 |
| ^3B1 | 2 | 0.6892745 | 18.75611 | 151278.274 | 98.90 |
| ^3B1 | 3 | 0.7358145 | 20.02253 | 161492.608 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4890855 | 13.30869 | 107341.851 | 97.54 |
| ^1B2 | 2 | 0.7182342 | 19.54415 | 157634.181 | 96.59 |
| ^1B2 | 3 | 0.7929862 | 21.57825 | 174040.360 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4038596 | 10.98958 | 88636.941 | 99.60 |
| ^3B2 | 2 | 0.6892745 | 18.75611 | 151278.274 | 98.90 |
| ^3B2 | 3 | 0.7358145 | 20.02253 | 161492.608 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8534552 | 23.22370 | 187311.774 | 97.67 |
| ^1A2 | 2 | 0.8559261 | 23.29094 | 187854.074 | 97.27 |
| ^1A2 | 3 | 1.1578443 | 31.50655 | 254117.444 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8271521 | 22.50795 | 181538.901 | 99.30 |
| ^3A2 | 2 | 0.8522840 | 23.19183 | 187054.707 | 99.12 |
| ^3A2 | 3 | 1.1290852 | 30.72397 | 247805.562 | 99.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9298901035
2 ^1A1 -110.7198928238
3 ^1A1 -110.6826852041
1 ^3A1 -110.9535716048
2 ^3A1 -110.8479697424
3 ^3A1 -110.7389224884
1 ^1B1 -111.0033868013
2 ^1B1 -110.7742380838
3 ^1B1 -110.6994860334
1 ^3B1 -111.0886126456
2 ^3B1 -110.8031977297
3 ^3B1 -110.7566577988
1 ^1B2 -111.0033868013
2 ^1B2 -110.7742380838
3 ^1B2 -110.6994860334
1 ^3B2 -111.0886126456
2 ^3B2 -110.8031977297
3 ^3B2 -110.7566577988
1 ^1A2 -110.6390170221
2 ^1A2 -110.6365461206
3 ^1A2 -110.3346279881
1 ^3A2 -110.6653201669
2 ^3A2 -110.6401883015
3 ^3A2 -110.3633870390
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.4924722673
Total CCSD energy: -111.5056534330
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5578526 | 15.17994 | 122434.503 | 95.87 |
| ^1A1 | 2 | 0.7681839 | 20.90335 | 168596.886 | 96.94 |
| ^1A1 | 3 | 0.8083260 | 21.99567 | 177407.043 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5357623 | 14.57883 | 117586.235 | 98.99 |
| ^3A1 | 2 | 0.6455026 | 17.56502 | 141671.443 | 99.60 |
| ^3A1 | 3 | 0.7524982 | 20.47652 | 165154.266 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4831001 | 13.14582 | 106028.217 | 95.71 |
| ^1B1 | 2 | 0.7200739 | 19.59421 | 158037.962 | 95.97 |
| ^1B1 | 3 | 0.7891880 | 21.47490 | 173206.752 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4033354 | 10.97532 | 88521.894 | 99.37 |
| ^3B1 | 2 | 0.6903886 | 18.78643 | 151522.774 | 98.79 |
| ^3B1 | 3 | 0.7327450 | 19.93901 | 160818.945 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4831001 | 13.14582 | 106028.217 | 95.71 |
| ^1B2 | 2 | 0.7200739 | 19.59421 | 158037.962 | 95.97 |
| ^1B2 | 3 | 0.7891880 | 21.47490 | 173206.752 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4033354 | 10.97532 | 88521.894 | 99.37 |
| ^3B2 | 2 | 0.6903886 | 18.78643 | 151522.774 | 98.79 |
| ^3B2 | 3 | 0.7327450 | 19.93901 | 160818.945 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8470332 | 23.04895 | 185902.298 | 93.77 |
| ^1A2 | 2 | 0.8503995 | 23.14055 | 186641.125 | 96.78 |
| ^1A2 | 3 | 1.1236079 | 30.57493 | 246603.426 | 10.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8241368 | 22.42590 | 180877.109 | 99.11 |
| ^3A2 | 2 | 0.8418241 | 22.90720 | 184759.032 | 98.03 |
| ^3A2 | 3 | 1.1058151 | 30.09076 | 242698.351 | 11.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9478007867
2 ^1A1 -110.7374694885
3 ^1A1 -110.6973274611
1 ^3A1 -110.9698911204
2 ^3A1 -110.8601508347
3 ^3A1 -110.7531552215
1 ^1B1 -111.0225533263
2 ^1B1 -110.7855794891
3 ^1B1 -110.7164653953
1 ^3B1 -111.1023180047
2 ^3B1 -110.8152648705
3 ^3B1 -110.7729083962
1 ^1B2 -111.0225533263
2 ^1B2 -110.7855794891
3 ^1B2 -110.7164653953
1 ^3B2 -111.1023180047
2 ^3B2 -110.8152648705
3 ^3B2 -110.7729083962
1 ^1A2 -110.6586202292
2 ^1A2 -110.6552538860
3 ^1A2 -110.3820455403
1 ^3A2 -110.6815166781
2 ^3A2 -110.6638293353
3 ^3A2 -110.3998383707
Total SCF energy: -111.2602137600
Total RSTAR energy: -111.5056534330
Total CC3 energy: -111.5099070771
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5580238 | 15.18460 | 122472.065 | 95.33 |
| ^1A1 | 2 | 0.7673169 | 20.87976 | 168406.598 | 96.56 |
| ^1A1 | 3 | 0.8092565 | 22.02099 | 177611.281 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5361414 | 14.58915 | 117669.424 | 98.87 |
| ^3A1 | 2 | 0.6458617 | 17.57479 | 141750.254 | 99.56 |
| ^3A1 | 3 | 0.7546858 | 20.53605 | 165634.385 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4829371 | 13.14139 | 105992.445 | 95.28 |
| ^1B1 | 2 | 0.7212407 | 19.62596 | 158294.033 | 95.04 |
| ^1B1 | 3 | 0.7875725 | 21.43094 | 172852.186 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4036069 | 10.98270 | 88581.485 | 99.31 |
| ^3B1 | 2 | 0.6916711 | 18.82133 | 151804.260 | 98.52 |
| ^3B1 | 3 | 0.7313691 | 19.90157 | 160516.959 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4829371 | 13.14139 | 105992.445 | 95.28 |
| ^1B2 | 2 | 0.7212407 | 19.62596 | 158294.033 | 95.04 |
| ^1B2 | 3 | 0.7875725 | 21.43094 | 172852.186 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4036069 | 10.98270 | 88581.485 | 99.31 |
| ^3B2 | 2 | 0.6916711 | 18.82133 | 151804.260 | 98.52 |
| ^3B2 | 3 | 0.7313691 | 19.90157 | 160516.959 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8445399 | 22.98110 | 185355.073 | 91.28 |
| ^1A2 | 2 | 0.8503525 | 23.13927 | 186630.803 | 96.22 |
| ^1A2 | 3 | 1.0548496 | 28.70392 | 231512.714 | 8.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8246945 | 22.44108 | 180999.529 | 98.96 |
| ^3A2 | 2 | 0.8386175 | 22.81994 | 184055.265 | 97.07 |
| ^3A2 | 3 | 1.0341212 | 28.13987 | 226963.360 | 21.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.9518832860
2 ^1A1 -110.7425901518
3 ^1A1 -110.7006505297
1 ^3A1 -110.9737657252
2 ^3A1 -110.8640453911
3 ^3A1 -110.7552212847
1 ^1B1 -111.0269699595
2 ^1B1 -110.7886663888
3 ^1B1 -110.7223345619
1 ^3B1 -111.1063001285
2 ^3B1 -110.8182359700
3 ^3B1 -110.7785379898
1 ^1B2 -111.0269699595
2 ^1B2 -110.7886663888
3 ^1B2 -110.7223345619
1 ^3B2 -111.1063001285
2 ^3B2 -110.8182359700
3 ^3B2 -110.7785379898
1 ^1A2 -110.6653672142
2 ^1A2 -110.6595545636
3 ^1A2 -110.4550575265
1 ^3A2 -110.6852125369
2 ^3A2 -110.6712895760
3 ^3A2 -110.4757859098
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1071.981 139.167
Date and time (Linux) : Wed Oct 9 14:39:06 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 53 seconds
Total wall time used in DALTON: 2 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 14:39:06 2019
Host name : nazare062.cluster
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