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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-16.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:14:26 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -0.79321734 -2.01615724 -6.72517667
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 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: 9 3 3 1
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
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:14:27 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 -459.570308993 1.84D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.000760
@ MULPOP H 0.16; Cl -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.782269692 3.44D-01 -2.12D-01 5 2 2 0
Virial theorem: -V/T = 1.995965
@ MULPOP H -0.25; Cl 0.25;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.793211127 9.24D-02 -1.09D-02 5 2 2 0
Virial theorem: -V/T = 1.996763
@ MULPOP H -0.24; Cl 0.24;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.794152618 1.66D-02 -9.41D-04 5 2 2 0
Virial theorem: -V/T = 1.996612
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 5 -459.794191650 1.64D-03 -3.90D-05 5 2 2 0
Virial theorem: -V/T = 1.996600
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 6 -459.794191951 2.18D-04 -3.01D-07 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 7 -459.794191955 2.59D-05 -3.73D-09 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 8 -459.794191955 2.66D-06 -4.94D-11 5 2 2 0
Virial theorem: -V/T = 1.996605
@ MULPOP H -0.23; Cl 0.23;
-----------------------------------------------------------------------------
@ 9 -459.794191955 5.22D-07 -8.53D-13 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.794191955124 5.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.82029197 -10.57060741 -8.04566472 -1.24483116 -0.69319634
0.21222929 0.48782825 0.75967123 0.97077075 1.09489482
1.72139322 3.32447353 4.15812113
2 B1 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
3 B2 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
4 A2 0.97077075
E(LUMO) : 0.21222929 au (symmetry 1)
- E(HOMO) : -0.48551003 au (symmetry 2)
------------------------------------------
gap : 0.69773932 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.794191955124
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.419191955124
@ Final gradient norm: 0.000000521668
Date and time (Linux) : Thu Jan 16 08:14:27 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0001 0.0035 0.0102 -0.7368 -0.7123 -0.0745 -1.2318
2 H :s 0.0000 0.0008 -0.0059 0.3449 0.3173 2.5216 0.1236
3 H :pz 0.0001 0.0014 0.0027 -0.0902 -0.0501 0.0035 0.1531
4 Cl :s -1.0000 -0.0001 -0.0003 0.0095 0.0034 0.0320 -0.0328
5 Cl :s -0.0002 1.0016 -0.0124 0.0720 0.0288 0.1866 -0.2115
6 Cl :s -0.0008 0.0117 0.0022 -0.7544 0.4617 -0.0033 -0.2535
7 Cl :s -0.0003 -0.0028 -0.0004 0.1189 0.2106 -1.9921 1.1726
8 Cl :pz 0.0001 -0.0109 -0.9990 -0.0541 -0.0397 -0.0064 0.0768
9 Cl :pz 0.0000 -0.0011 0.0013 0.1400 0.7308 0.1683 0.4071
10 Cl :pz 0.0000 0.0023 0.0013 -0.0904 -0.1361 0.7754 -1.5052
11 Cl :dxx 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
12 Cl :dyy 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
13 Cl :dzz 0.0002 -0.0028 -0.0005 -0.0052 -0.0296 0.0297 -0.2308
Orbital 8 9 10 11 12 13
1 H :s -0.0579 -0.0000 -0.1460 1.5617 -0.2748 8.2055
2 H :s -0.2202 0.0000 -2.3081 -0.5912 -1.0471 -4.1711
3 H :pz 0.1260 -0.0000 -0.2805 -0.9268 -0.2721 2.5767
4 Cl :s -0.1228 0.0000 -0.1988 0.1164 -0.0212 -0.3337
5 Cl :s -0.7889 0.0000 -1.3059 0.7704 0.5119 -2.1710
6 Cl :s -1.7783 0.0000 -3.0276 1.4081 3.5102 -4.0579
7 Cl :s 2.7677 -0.0000 6.0585 -2.0960 1.7653 2.1897
8 Cl :pz -0.0992 -0.0000 0.0513 -0.1376 -0.0449 1.1254
9 Cl :pz -1.2159 -0.0000 0.7617 -0.1569 -0.0805 5.1122
10 Cl :pz 1.1876 0.0000 -1.8930 0.8235 -0.5437 -2.2303
11 Cl :dxx -0.0412 -0.5000 -0.3039 0.2888 -1.1551 0.1305
12 Cl :dyy -0.0412 0.5000 -0.3039 0.2888 -1.1551 0.1305
13 Cl :dzz -0.3767 0.0000 0.0198 -0.4630 -1.0492 -1.3184
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0003 -0.0360 0.1518 -0.2414 1.4420
2 Cl :px 1.0000 0.0030 0.1713 0.0678 -0.1481
3 Cl :px -0.0014 -0.9711 1.6628 0.5852 -0.8611
4 Cl :px -0.0002 -0.0136 -1.9950 -0.4974 0.2413
5 Cl :dxz -0.0005 0.0217 -0.1290 0.8180 1.0187
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0003 -0.0360 0.1518 -0.2414 1.4420
2 Cl :py 1.0000 0.0030 0.1713 0.0678 -0.1481
3 Cl :py -0.0014 -0.9711 1.6628 0.5852 -0.8611
4 Cl :py -0.0002 -0.0136 -1.9950 -0.4974 0.2413
5 Cl :dyz -0.0005 0.0217 -0.1290 0.8180 1.0187
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:14:27 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -459.9474097912566890
Iter. 1: Coupled cluster CC2 energy : -459.9474093773686150
Iter. 2: Coupled cluster CC2 energy : -459.9477626310523988
Iter. 3: Coupled cluster CC2 energy : -459.9477681551357477
Iter. 4: Coupled cluster CC2 energy : -459.9477643758468730
Iter. 5: Coupled cluster CC2 energy : -459.9477644746964415
Iter. 6: Coupled cluster CC2 energy : -459.9477645185461938
Iter. 7: Coupled cluster CC2 energy : -459.9477645154378820
CC2 energy converged to within 0.10D-07 is -459.947764515438
Final 2-norm of the CC vector function: 3.64680513D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total MP2 energy: -459.9474097913
Total CC2 energy: -459.9477645154
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6051950492 16.4681950068
2 0.8179151836 22.2566043129
3 0.8507227239 23.1493428970
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.342569466199279
@@ 1 2 -459.129849331806952
@@ 1 3 -459.097041791508275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1542 %
Double Excitation Contribution : 2.8458 %
||T1||/||T2|| : 5.8429
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 | 33 | | 0.981362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.036362 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.067288 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037019 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046102 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046558 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037019 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046102 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8886 %
Double Excitation Contribution : 2.1114 %
||T1||/||T2|| : 6.8090
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 | 34 | | 0.904314 |
| 2 2 | 2 2 | 45 | | -0.199771 |
| 3 3 | 2 2 | 51 | | -0.199772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.029583 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.047632 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.036556 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.036556 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.029392 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.029392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7441 %
Double Excitation Contribution : 1.2559 %
||T1||/||T2|| : 8.8670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.700070 |
| 3 3 | 1 2 | 50 | | 0.700072 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.025784 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.025783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5835276900 15.8785961704
2 0.7204681540 19.6049357509
3 0.7679530305 20.8970649689
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.364236825413514
@@ 1 2 -459.227296361388142
@@ 1 3 -459.179811484910999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1887 %
Double Excitation Contribution (+/-): 0.2094 % / 0.6019 %
||T1||/||T2|| : 11.0570
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 | 33 | | 0.973511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.026503 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019633 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022113 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.021824 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019633 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022113 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.021824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5702 %
Double Excitation Contribution (+/-): 0.0936 % / 0.3362 %
||T1||/||T2|| : 15.2212
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 | 34 | | 0.910602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.014553 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013710 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016690 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7331 %
Double Excitation Contribution (+/-): 0.0848 % / 0.1822 %
||T1||/||T2|| : 19.3293
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 | 34 | | 0.266966 |
| 1 1 | 3 5 | 35 | | 0.210923 |
| 2 2 | 1 2 | 44 | | 0.655579 |
| 3 3 | 1 2 | 50 | | 0.655581 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010375 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010375 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010375 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199733
Printed all double excitations greater than 0.010333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169474070 11.3457160869
2 0.6228965343 16.9498769171
3 0.8597239915 23.3942798483
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.530817108450890
@@ 2 2 -459.324867981165198
@@ 2 3 -459.088040523900133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9537 %
Double Excitation Contribution : 2.0463 %
||T1||/||T2|| : 6.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.986201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039300 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054977 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032274 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045348 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.033813 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.029494 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.029494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5164 %
Double Excitation Contribution : 1.4836 %
||T1||/||T2|| : 8.1489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.977429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028835 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.042852 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028895 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9766 %
Double Excitation Contribution : 2.0234 %
||T1||/||T2|| : 6.9586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.978955 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041725 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037073 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029795 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018065243 10.9337117116
2 0.5706852110 15.5291345391
3 0.8304451686 22.5975625470
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.545957991108537
@@ 2 2 -459.377079304451684
@@ 2 3 -459.117319346879242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.1795 % / 0.4588 %
||T1||/||T2|| : 12.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.986778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019162 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025720 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019573 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022221 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6518 %
Double Excitation Contribution (+/-): 0.0755 % / 0.2727 %
||T1||/||T2|| : 16.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013190 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013911 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199651
Printed all double excitations greater than 0.011802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4789 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3951 %
||T1||/||T2|| : 13.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.972139 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014438
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169474070 11.3457160869
2 0.6228965343 16.9498769171
3 0.8597239915 23.3942798483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.530817108450890
@@ 3 2 -459.324867981165198
@@ 3 3 -459.088040523900133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9537 %
Double Excitation Contribution : 2.0463 %
||T1||/||T2|| : 6.9187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.986201 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.029494 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.033813 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039300 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045348 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054977 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032274 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.029494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5164 %
Double Excitation Contribution : 1.4836 %
||T1||/||T2|| : 8.1489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.977429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028895 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028835 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.042852 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9766 %
Double Excitation Contribution : 2.0234 %
||T1||/||T2|| : 6.9586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.978955 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037073 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029795 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041725 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028449
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4018065243 10.9337117116
2 0.5706852110 15.5291345391
3 0.8304451686 22.5975625470
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.545957991108537
@@ 3 2 -459.377079304451684
@@ 3 3 -459.117319346879242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3617 %
Double Excitation Contribution (+/-): 0.1795 % / 0.4588 %
||T1||/||T2|| : 12.4766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.986778 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019162 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022221 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025720 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017525 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6518 %
Double Excitation Contribution (+/-): 0.0755 % / 0.2727 %
||T1||/||T2|| : 16.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013911 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013190 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199651
Printed all double excitations greater than 0.011802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4789 %
Double Excitation Contribution (+/-): 0.1261 % / 0.3951 %
||T1||/||T2|| : 13.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.972139 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014438
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8500904626 23.1321381917
2 0.8507226527 23.1493409596
3 0.9317850474 25.3551609256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.097674052812238
@@ 4 2 -459.097041862706021
@@ 4 3 -459.015979468047476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution : 1.3966 %
||T1||/||T2|| : 8.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.697599 |
| 3 2 | 1 2 | 9 | | 0.697599 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025716 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025716 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025716 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution : 1.4082 %
||T1||/||T2|| : 8.3674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699574 |
| 3 2 | 1 2 | 9 | | 0.699487 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025762 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6662 %
Double Excitation Contribution : 1.3338 %
||T1||/||T2|| : 8.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.698066 |
| 3 2 | 2 2 | 10 | | 0.698059 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026945 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026945 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026945 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8129708452 22.1220620207
2 0.8525912419 23.2001878577
3 0.8906689440 24.2363348388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.134793670219040
@@ 4 2 -459.095173273526711
@@ 4 3 -459.057095571446382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6339 %
Double Excitation Contribution (+/-): 0.0895 % / 0.2766 %
||T1||/||T2|| : 16.4970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700633 |
| 3 2 | 1 2 | 9 | | 0.700636 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012200 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5830 %
Double Excitation Contribution (+/-): 0.0879 % / 0.3291 %
||T1||/||T2|| : 15.4542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.701438 |
| 3 2 | 1 2 | 9 | | 0.701438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010181 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003664 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008864 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003664 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003753 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003128 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005432 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003753 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.006939 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005432 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008864 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.006939 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004054 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007931 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003068 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007386 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004934 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005511 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007386 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004281 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006281 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002857 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006281 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006012 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004175 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003275 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004877 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003275 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005511 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007386 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006281 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003275 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004054 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006012 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007931 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004281 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.003068 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.004175 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007386 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006281 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003275 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004934 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004877 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002857 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005514 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005135 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004777 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009334 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002595 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008483 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005427 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005514 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005514 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010831 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008482 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007089 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.002884 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004777 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005427 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004587 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005067 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004102 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004057 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004102 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005514 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004101 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009334 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004777 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005135 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007202 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007089 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.003047 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004057 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004777 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.002626 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004777 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.002884 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007427 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005271 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003706 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005511 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007427 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003087 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010555 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002938 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002865 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003641 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005144 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005319 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005271 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003723 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003712 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005207 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005472 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003195 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006676 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003698 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007427 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005271 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003028 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004180 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005377 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | -0.003028 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004180 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003706 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005511 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007427 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003087 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003723 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003712 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005144 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005319 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005271 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010555 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002937 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005377 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | 0.002865 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006676 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.003698 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005207 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005472 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003196 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.002583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7194 %
Double Excitation Contribution (+/-): 0.0596 % / 0.2209 %
||T1||/||T2|| : 18.8530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.697314 |
| 3 2 | 2 2 | 10 | | 0.697317 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012694 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010593
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.9477645154378820
Iter. 1: Coupled cluster CCSD energy : -459.9592891493390994
Iter. 2: Coupled cluster CCSD energy : -459.9615962206202653
Iter. 3: Coupled cluster CCSD energy : -459.9616705134401400
Iter. 4: Coupled cluster CCSD energy : -459.9616676029418727
Iter. 5: Coupled cluster CCSD energy : -459.9616655385694344
Iter. 6: Coupled cluster CCSD energy : -459.9616663144414019
Iter. 7: Coupled cluster CCSD energy : -459.9616662801169582
Iter. 8: Coupled cluster CCSD energy : -459.9616662754905860
CCSD energy converged to within 0.10D-07 is -459.961666275491
Final 2-norm of the CC vector function: 5.62752875D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9477645154
Total CCSD energy: -459.9616662755
+--------------------------------------------+
! 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: 2705
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 0.5967591495 16.2386424967
2 0.8079967410 21.9867097586
3 0.8455903495 23.0096838854
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.364907126031767
@@ 1 2 -459.153669534534515
@@ 1 3 -459.116075925957318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4563 %
Double Excitation Contribution : 4.5437 %
||T1||/||T2|| : 4.5835
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 | 33 | | 0.973077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.083278 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049038 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060475 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049038 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8966 %
Double Excitation Contribution : 4.1034 %
||T1||/||T2|| : 4.8343
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 | 34 | | 0.895489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.069075 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.042670 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.042670 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044579 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043485 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043485 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044579 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043485 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.195854
Printed all double excitations greater than 0.040514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5250 %
Double Excitation Contribution : 2.4750 %
||T1||/||T2|| : 6.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.696406 |
| 3 3 | 1 2 | 50 | | 0.696406 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.034787 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.034787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031464
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.5763851209 15.6842369770
2 0.7149788053 19.4555629728
3 0.7658928200 20.8410037879
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.385281154617644
@@ 1 2 -459.246687470198538
@@ 1 3 -459.195773455517269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7976 %
Double Excitation Contribution (+/-): 0.2148 % / 0.9875 %
||T1||/||T2|| : 9.0647
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 | 33 | | 0.973556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.033134 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024634 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028993 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024634 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2534 %
Double Excitation Contribution (+/-): 0.1048 % / 0.6419 %
||T1||/||T2|| : 11.5296
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 | 34 | | 0.919530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.019445 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019421 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021293 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017871 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021293 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5814 %
Double Excitation Contribution (+/-): 0.1094 % / 0.3092 %
||T1||/||T2|| : 15.4235
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 | 34 | | 0.239294 |
| 2 2 | 1 2 | 44 | | 0.662207 |
| 3 3 | 1 2 | 50 | | 0.662207 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012957 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012957 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012957 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.012940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4140104166 11.2657965130
2 0.6192472712 16.8505754171
3 0.8503195999 23.1383733348
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.547655858893165
@@ 2 2 -459.342419004307317
@@ 2 3 -459.111346675567233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1197 %
Double Excitation Contribution : 2.8803 %
||T1||/||T2|| : 5.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.981937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040289 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.066883 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037100 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049357 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044502 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035090 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4976 %
Double Excitation Contribution : 2.5024 %
||T1||/||T2|| : 6.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040781 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059148 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034231 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1048 %
Double Excitation Contribution : 3.8952 %
||T1||/||T2|| : 4.9672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.970006 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058925 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053153 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039473
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.3993983712 10.8681825311
2 0.5684201657 15.4674995213
3 0.8228912849 22.3920109153
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.562267904306566
@@ 2 2 -459.393246109798895
@@ 2 3 -459.138774990633806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1777 %
Double Excitation Contribution (+/-): 0.1774 % / 0.6449 %
||T1||/||T2|| : 10.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020184 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030819 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019280 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4681 %
Double Excitation Contribution (+/-): 0.0765 % / 0.4554 %
||T1||/||T2|| : 13.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017615 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017804 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0619 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7968 %
||T1||/||T2|| : 10.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4140104166 11.2657965130
2 0.6192472712 16.8505754171
3 0.8503195999 23.1383733348
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.547655858893165
@@ 3 2 -459.342419004307317
@@ 3 3 -459.111346675567177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1197 %
Double Excitation Contribution : 2.8803 %
||T1||/||T2|| : 5.8068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.981937 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035090 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044502 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040289 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049357 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.066883 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037100 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4976 %
Double Excitation Contribution : 2.5024 %
||T1||/||T2|| : 6.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972716 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034231 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040781 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059148 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1048 %
Double Excitation Contribution : 3.8952 %
||T1||/||T2|| : 4.9672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.970006 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053153 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043632 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196066
Printed all double excitations greater than 0.039473
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.3993983712 10.8681825311
2 0.5684201657 15.4674995213
3 0.8228912849 22.3920109153
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.562267904306566
@@ 3 2 -459.393246109798895
@@ 3 3 -459.138774990633806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1777 %
Double Excitation Contribution (+/-): 0.1774 % / 0.6449 %
||T1||/||T2|| : 10.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985951 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020184 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024956 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030819 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4681 %
Double Excitation Contribution (+/-): 0.0765 % / 0.4554 %
||T1||/||T2|| : 13.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017804 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017615 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0619 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7968 %
||T1||/||T2|| : 10.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971865 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8438280409 22.9617290275
2 0.8455902352 23.0096807755
3 0.9262232219 25.2038159551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.117838234610247
@@ 4 2 -459.116076040243229
@@ 4 3 -459.035443053596680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2239 %
Double Excitation Contribution : 2.7761 %
||T1||/||T2|| : 5.9179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693652 |
| 3 2 | 1 2 | 9 | | 0.693652 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021718 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011534 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011534 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020664 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008216 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021718 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020664 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008216 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015916 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031625 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031625 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010085 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020292 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020292 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015475 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010317 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011361 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031625 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020292 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015475 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015916 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010085 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010317 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031625 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020292 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011361 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031345 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017105 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009612 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026130 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014442 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031345 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031345 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014442 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017105 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007850 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017105 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009612 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009612 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031345 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017105 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009612 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026130 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007850 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026130 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026130 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022744 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.017937 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022744 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021710 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011520 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007319 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014451 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006886 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008407 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012908 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017937 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021710 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006982 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006944 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006828 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007240 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014451 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022744 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.017937 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022744 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021710 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006982 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008407 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012908 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.017937 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021710 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011520 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007319 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007240 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014451 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006944 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006828 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014451 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.006665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2190 %
Double Excitation Contribution : 2.7810 %
||T1||/||T2|| : 5.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695313 |
| 3 2 | 1 2 | 9 | | 0.695312 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.034732 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.034732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4832 %
Double Excitation Contribution : 2.5168 %
||T1||/||T2|| : 6.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.695011 |
| 3 2 | 2 2 | 10 | | 0.695011 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.033745 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033745 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033745 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.033745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031729
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.8091851704 22.0190485681
2 0.8450664408 22.9954276042
3 0.8871848975 24.1415291101
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.152481105116408
@@ 4 2 -459.116599834665124
@@ 4 3 -459.074481378028281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3806 %
Double Excitation Contribution (+/-): 0.0954 % / 0.5240 %
||T1||/||T2|| : 12.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700219 |
| 3 2 | 1 2 | 9 | | 0.700219 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010204 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005636 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004710 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005636 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.009576 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003968 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004710 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010204 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.009576 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003968 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005217 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010203 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005009 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007818 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006544 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005428 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015407 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003587 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003252 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005997 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003193 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007158 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004672 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004302 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010103 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007540 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004967 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003980 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005471 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005428 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015407 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003252 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004302 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010103 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005217 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003587 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007540 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010203 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005997 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005009 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003193 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004967 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007818 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007158 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003980 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006544 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005471 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004672 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006600 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004320 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004802 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005251 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007440 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015603 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006600 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007440 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008795 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004145 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004327 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004320 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011115 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015603 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008795 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.009178 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004327 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012918 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004802 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004145 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009804 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012918 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005251 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003860 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004379 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011576 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011556 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003749 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003379 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004273 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003936 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003902 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005695 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007179 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009026 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005577 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004271 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005058 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005937 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003583 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007115 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003499 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003349 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004746 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005538 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003349 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004746 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003860 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004379 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011576 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005577 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004271 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003902 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005695 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007179 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009026 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011556 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003749 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003379 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005538 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004273 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007115 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003499 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005058 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005937 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003583 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1413 %
Double Excitation Contribution (+/-): 0.1281 % / 0.7306 %
||T1||/||T2|| : 10.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.701120 |
| 3 2 | 1 2 | 9 | | 0.701120 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.019776 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.019776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4893 %
Double Excitation Contribution (+/-): 0.0669 % / 0.4438 %
||T1||/||T2|| : 13.9572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.697567 |
| 3 2 | 2 2 | 10 | | 0.697567 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017451 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014293
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.9616662754905860
Iter. 1: Coupled cluster CC3 energy : -459.9637571601087984
Iter. 2: Coupled cluster CC3 energy : -459.9638865191453192
Iter. 3: Coupled cluster CC3 energy : -459.9639071364890128
Iter. 4: Coupled cluster CC3 energy : -459.9639069886789002
Iter. 5: Coupled cluster CC3 energy : -459.9639070477528549
Iter. 6: Coupled cluster CC3 energy : -459.9639070302874302
Iter. 7: Coupled cluster CC3 energy : -459.9639070166743409
Iter. 8: Coupled cluster CC3 energy : -459.9639070159905145
CC3 energy converged to within 0.10D-07 is -459.963907015991
Final 2-norm of the CC vector function: 5.15335275D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9616662755
Total CC3 energy: -459.9639070160
+--------------------------------------------+
! 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: 2705
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= 0.845590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5956537423 16.2085628373
2 0.8066725061 21.9506754953
3 0.8433606250 22.9490099940
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.368253273709684
@@ 1 2 -459.157234509884290
@@ 1 3 -459.120546391004439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8467 %
Double Excitation Contribution : 5.1533 %
||T1||/||T2|| : 4.2901
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 | 33 | | 0.969921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5510 %
Double Excitation Contribution : 4.4490 %
||T1||/||T2|| : 4.6343
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 | 34 | | 0.892764 |
| 2 2 | 1 2 | 44 | | 0.196904 |
| 3 3 | 1 2 | 50 | | 0.196904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695017 |
| 3 3 | 1 2 | 50 | | 0.695017 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
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= 0.843361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595654 16.208571
2 0.806674 21.950707
3 0.843363 22.949061
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.120544510164336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8467 %
Double Excitation Contribution : 5.1533 %
||T1||/||T2|| : 4.2901
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 | 33 | | 0.969921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5510 %
Double Excitation Contribution : 4.4490 %
||T1||/||T2|| : 4.6343
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 | 34 | | 0.892764 |
| 2 2 | 1 2 | 44 | | 0.196904 |
| 3 3 | 1 2 | 50 | | 0.196904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.695017 |
| 3 3 | 1 2 | 50 | | 0.695017 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
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= 0.806674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595677 16.209182
2 0.806698 21.951372
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.157208916992317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8543 %
Double Excitation Contribution : 5.1457 %
||T1||/||T2|| : 4.2935
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 | 33 | | 0.969961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088495 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053539 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064626 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053539 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194786
Printed all double excitations greater than 0.045368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5546 %
Double Excitation Contribution : 4.4454 %
||T1||/||T2|| : 4.6363
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 | 34 | | 0.892784 |
| 2 2 | 1 2 | 44 | | 0.196897 |
| 3 3 | 1 2 | 50 | | 0.196897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072275 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044117 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044117 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046291 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045200 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045200 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046291 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045200 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042168
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595784 16.212114
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.595784 16.212114
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.368122772441552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8984 %
Double Excitation Contribution : 5.1016 %
||T1||/||T2|| : 4.3130
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 | 33 | | 0.970187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088173 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053204 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064346 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053204 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.765893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5755861901 15.6624969646
2 0.7140670768 19.4307535776
3 0.7644611621 20.8020463952
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.388320825896130
@@ 1 2 -459.249839939222113
@@ 1 3 -459.199445853901523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6496 %
Double Excitation Contribution (+/-): 0.2402 % / 1.1102 %
||T1||/||T2|| : 8.5472
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 | 33 | | 0.972678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2009 %
Double Excitation Contribution (+/-): 0.1104 % / 0.6886 %
||T1||/||T2|| : 11.1420
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 | 34 | | 0.917675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5569 %
Double Excitation Contribution (+/-): 0.1144 % / 0.3288 %
||T1||/||T2|| : 14.9888
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 | 34 | | 0.242261 |
| 2 2 | 1 2 | 44 | | 0.661865 |
| 3 3 | 1 2 | 50 | | 0.661865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 |
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006570 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 |
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.002663
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= 0.764461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575585 15.662476
2 0.714067 19.430761
3 0.764462 20.802064
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.199445219267375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6496 %
Double Excitation Contribution (+/-): 0.2402 % / 1.1102 %
||T1||/||T2|| : 8.5472
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 | 33 | | 0.972679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2009 %
Double Excitation Contribution (+/-): 0.1104 % / 0.6886 %
||T1||/||T2|| : 11.1420
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 | 34 | | 0.917677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5569 %
Double Excitation Contribution (+/-): 0.1144 % / 0.3288 %
||T1||/||T2|| : 14.9889
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 | 34 | | 0.242259 |
| 2 2 | 1 2 | 44 | | 0.661866 |
| 3 3 | 1 2 | 50 | | 0.661866 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 |
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006569 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 |
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.002663
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= 0.714067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575604 15.662991
2 0.714092 19.431445
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.249814534061215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6519 %
Double Excitation Contribution (+/-): 0.2397 % / 1.1084 %
||T1||/||T2|| : 8.5545
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 | 33 | | 0.972695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035254 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026672 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030921 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026672 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6880 %
||T1||/||T2|| : 11.1474
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 | 34 | | 0.917687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020094 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020150 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021879 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018576 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021879 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9190
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017870
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575661 15.664546
Converged root to diff. -0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.388245527404194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6588 %
Double Excitation Contribution (+/-): 0.2386 % / 1.1026 %
||T1||/||T2|| : 8.5768
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 | 33 | | 0.972735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035163 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026569 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030836 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026569 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023162
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.850320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4129742906 11.2376020897
2 0.6172277389 16.7956211479
3 0.8489395551 23.1008204041
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.550932725413702
@@ 2 2 -459.346679277103476
@@ 2 3 -459.114967460919445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution : 3.1838 %
||T1||/||T2|| : 5.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3447 %
Double Excitation Contribution : 2.6553 %
||T1||/||T2|| : 6.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7357 %
Double Excitation Contribution : 4.2643 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.848940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412975 11.237614
2 0.617229 16.795654
3 0.848940 23.100838
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 -459.114966810384942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution : 3.1838 %
||T1||/||T2|| : 5.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3447 %
Double Excitation Contribution : 2.6553 %
||T1||/||T2|| : 6.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7357 %
Double Excitation Contribution : 4.2643 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.617229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413092 11.240799
2 0.617426 16.801007
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= 0.617426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413092 11.240798
2 0.617426 16.801003
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.346481489373275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8398 %
Double Excitation Contribution : 3.1602 %
||T1||/||T2|| : 5.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043081 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070438 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038871 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052946 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047343 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035757 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3551 %
Double Excitation Contribution : 2.6449 %
||T1||/||T2|| : 6.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972093 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041879 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061651 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034705 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032526
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413186 11.243350
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.550721501926432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8575 %
Double Excitation Contribution : 3.1425 %
||T1||/||T2|| : 5.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.980557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042927 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070197 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038775 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052701 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047162 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035713 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.822891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3985205761 10.8442965125
2 0.5668717114 15.4253639358
3 0.8218151566 22.3627279768
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.565386439867154
@@ 2 2 -459.397035304621340
@@ 2 3 -459.142091859355446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
||T1||/||T2|| : 10.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4373 %
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
||T1||/||T2|| : 13.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9628 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
||T1||/||T2|| : 9.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
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= 0.821815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398520 10.844292
2 0.566872 15.425381
3 0.821815 22.362729
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.142091816883067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
||T1||/||T2|| : 10.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4373 %
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
||T1||/||T2|| : 13.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9628 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
||T1||/||T2|| : 9.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.971070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
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= 0.566872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398636 10.847433
2 0.567060 15.430478
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= 0.567060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398636 10.847434
2 0.567060 15.430475
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.396847468704550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0972 %
Double Excitation Contribution (+/-): 0.1955 % / 0.7073 %
||T1||/||T2|| : 10.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021564 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032507 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020804 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.0800 % / 0.4805 %
||T1||/||T2|| : 13.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018236 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018046 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014973
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398706 10.849340
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.565201079813107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1013 %
Double Excitation Contribution (+/-): 0.1946 % / 0.7042 %
||T1||/||T2|| : 10.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.985490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021502 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032423 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020725 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.850320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4129742906 11.2376020897
2 0.6172277389 16.7956211479
3 0.8489395551 23.1008204041
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.550932725413702
@@ 3 2 -459.346679277103476
@@ 3 3 -459.114967460919445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution : 3.1838 %
||T1||/||T2|| : 5.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980344 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3447 %
Double Excitation Contribution : 2.6553 %
||T1||/||T2|| : 6.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7357 %
Double Excitation Contribution : 4.2643 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.848940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412975 11.237614
2 0.617229 16.795654
3 0.848940 23.100838
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 -459.114966810384942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution : 3.1838 %
||T1||/||T2|| : 5.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980344 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3447 %
Double Excitation Contribution : 2.6553 %
||T1||/||T2|| : 6.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972043 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197327
Printed all double excitations greater than 0.032590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7357 %
Double Excitation Contribution : 4.2643 %
||T1||/||T2|| : 4.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041301
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= 0.617229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413092 11.240799
2 0.617426 16.801007
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= 0.617426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413092 11.240798
2 0.617426 16.801003
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.346481489373275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8398 %
Double Excitation Contribution : 3.1602 %
||T1||/||T2|| : 5.5356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980466 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035757 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047343 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043081 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052946 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070438 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038871 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3551 %
Double Excitation Contribution : 2.6449 %
||T1||/||T2|| : 6.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972093 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034705 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041879 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061651 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032526
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413186 11.243350
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.550721501926432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8575 %
Double Excitation Contribution : 3.1425 %
||T1||/||T2|| : 5.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.980557 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035713 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047162 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042927 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052701 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070197 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038775 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035454
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.822891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3985205761 10.8442965125
2 0.5668717114 15.4253639358
3 0.8218151566 22.3627279768
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.565386439867154
@@ 3 2 -459.397035304621284
@@ 3 3 -459.142091859355389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
||T1||/||T2|| : 10.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985423 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4373 %
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
||T1||/||T2|| : 13.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9628 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
||T1||/||T2|| : 9.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
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= 0.821815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398520 10.844292
2 0.566872 15.425381
3 0.821815 22.362729
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.142091816883067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0899 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
||T1||/||T2|| : 10.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985423 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4373 %
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
||T1||/||T2|| : 13.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9628 %
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
||T1||/||T2|| : 9.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.971070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
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= 0.566872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398636 10.847433
2 0.567060 15.430478
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= 0.567060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398636 10.847434
2 0.567060 15.430475
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.396847468704550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0972 %
Double Excitation Contribution (+/-): 0.1955 % / 0.7073 %
||T1||/||T2|| : 10.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985464 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021564 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026728 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032507 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.0800 % / 0.4805 %
||T1||/||T2|| : 13.3199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018046 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018236 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014973
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398706 10.849340
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.565201079813107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1013 %
Double Excitation Contribution (+/-): 0.1946 % / 0.7042 %
||T1||/||T2|| : 10.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.985490 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021502 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026640 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032423 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018960
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.926223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8417395504 22.9048983113
2 0.8432849067 22.9469495942
3 0.9242376323 25.1497853136
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.122167465567941
@@ 4 2 -459.120622109309124
@@ 4 3 -459.039669383699106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0510 %
Double Excitation Contribution : 2.9490 %
||T1||/||T2|| : 5.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.692873 |
| 3 2 | 1 2 | 9 | | 0.692873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.006869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8373 %
Double Excitation Contribution : 3.1627 %
||T1||/||T2|| : 5.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693846 |
| 3 2 | 1 2 | 9 | | 0.693846 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.694332 |
| 3 2 | 2 2 | 10 | | 0.694332 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.924238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841741 22.904938
2 0.843287 22.946999
3 0.924239 25.149829
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.039667793034369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0510 %
Double Excitation Contribution : 2.9490 %
||T1||/||T2|| : 5.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.692873 |
| 3 2 | 1 2 | 9 | | 0.692873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197029
Printed all double excitations greater than 0.006869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8373 %
Double Excitation Contribution : 3.1627 %
||T1||/||T2|| : 5.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693846 |
| 3 2 | 1 2 | 9 | | 0.693846 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution : 2.6257 %
||T1||/||T2|| : 6.0898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.694332 |
| 3 2 | 2 2 | 10 | | 0.694332 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.843287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841805 22.906668
2 0.843363 22.949072
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.120544114103325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0556 %
Double Excitation Contribution : 2.9444 %
||T1||/||T2|| : 5.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.692893 |
| 3 2 | 1 2 | 9 | | 0.692893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.006864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693891 |
| 3 2 | 1 2 | 9 | | 0.693891 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046332 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.841805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.841806 22.906696
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.122101391011483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0556 %
Double Excitation Contribution : 2.9444 %
||T1||/||T2|| : 5.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.692893 |
| 3 2 | 1 2 | 9 | | 0.692893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 |
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 |
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.006864
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.887185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8070814839 21.9618043470
2 0.8430156884 22.9396237908
3 0.8853963465 24.0928601631
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.156825532097059
@@ 4 2 -459.120891327635945
@@ 4 3 -459.078510669475293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
||T1||/||T2|| : 12.2172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699957 |
| 3 2 | 1 2 | 9 | | 0.699957 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9993 %
Double Excitation Contribution (+/-): 0.1576 % / 0.8431 %
||T1||/||T2|| : 9.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.700443 |
| 3 2 | 1 2 | 9 | | 0.700443 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4673 %
Double Excitation Contribution (+/-): 0.0701 % / 0.4626 %
||T1||/||T2|| : 13.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.697309 |
| 3 2 | 2 2 | 10 | | 0.697309 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014597
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807083 21.961832
2 0.843017 22.939648
3 0.885397 24.092890
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.078509560860823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
||T1||/||T2|| : 12.2172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699957 |
| 3 2 | 1 2 | 9 | | 0.699957 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9993 %
Double Excitation Contribution (+/-): 0.1576 % / 0.8431 %
||T1||/||T2|| : 9.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.700443 |
| 3 2 | 1 2 | 9 | | 0.700443 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4673 %
Double Excitation Contribution (+/-): 0.0701 % / 0.4626 %
||T1||/||T2|| : 13.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.697309 |
| 3 2 | 2 2 | 10 | | 0.697309 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014597
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= 0.843017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807107 21.962486
2 0.843055 22.940692
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.120852066876296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
||T1||/||T2|| : 12.2172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699957 |
| 3 2 | 1 2 | 9 | | 0.699957 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0024 %
Double Excitation Contribution (+/-): 0.1568 % / 0.8408 %
||T1||/||T2|| : 9.9619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.700453 |
| 3 2 | 1 2 | 9 | | 0.700453 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027115 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023759 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807146 21.963573
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.156760522952311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3355 %
Double Excitation Contribution (+/-): 0.0982 % / 0.5663 %
||T1||/||T2|| : 12.2269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699962 |
| 3 2 | 1 2 | 9 | | 0.699962 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016670 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016303
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7941919551
Total MP2 energy: -459.9474097913
Total CC2 energy: -459.9477645154
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6051950 | 16.46820 | 132824.959 | 97.15 |
| ^1A1 | 2 | 0.8179152 | 22.25660 | 179511.632 | 97.89 |
| ^1A1 | 3 | 0.8507227 | 23.14934 | 186712.055 | 98.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5835277 | 15.87860 | 128069.523 | 99.19 |
| ^3A1 | 2 | 0.7204682 | 19.60494 | 158124.481 | 99.57 |
| ^3A1 | 3 | 0.7679530 | 20.89706 | 168546.207 | 99.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 |
| ^1B1 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 |
| ^1B1 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 |
| ^3B1 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 |
| ^3B1 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 |
| ^1B2 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 |
| ^1B2 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 |
| ^3B2 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 |
| ^3B2 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8500905 | 23.13214 | 186573.289 | 98.60 |
| ^1A2 | 2 | 0.8507227 | 23.14934 | 186712.039 | 98.59 |
| ^1A2 | 3 | 0.9317850 | 25.35516 | 204503.178 | 98.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8129708 | 22.12206 | 178426.475 | 99.63 |
| ^3A2 | 2 | 0.8525912 | 23.20019 | 187122.147 | 99.58 |
| ^3A2 | 3 | 0.8906689 | 24.23633 | 195479.236 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3425694662
2 ^1A1 -459.1298493318
3 ^1A1 -459.0970417915
1 ^3A1 -459.3642368254
2 ^3A1 -459.2272963614
3 ^3A1 -459.1798114849
1 ^1B1 -459.5308171085
2 ^1B1 -459.3248679812
3 ^1B1 -459.0880405239
1 ^3B1 -459.5459579911
2 ^3B1 -459.3770793045
3 ^3B1 -459.1173193469
1 ^1B2 -459.5308171085
2 ^1B2 -459.3248679812
3 ^1B2 -459.0880405239
1 ^3B2 -459.5459579911
2 ^3B2 -459.3770793045
3 ^3B2 -459.1173193469
1 ^1A2 -459.0976740528
2 ^1A2 -459.0970418627
3 ^1A2 -459.0159794680
1 ^3A2 -459.1347936702
2 ^3A2 -459.0951732735
3 ^3A2 -459.0570955714
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9477645154
Total CCSD energy: -459.9616662755
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5967591 | 16.23864 | 130973.493 | 95.46 |
| ^1A1 | 2 | 0.8079967 | 21.98671 | 177334.785 | 95.90 |
| ^1A1 | 3 | 0.8455903 | 23.00968 | 185585.629 | 97.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5763851 | 15.68424 | 126501.911 | 98.80 |
| ^3A1 | 2 | 0.7149788 | 19.45556 | 156919.708 | 99.25 |
| ^3A1 | 3 | 0.7658928 | 20.84100 | 168094.043 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 |
| ^1B1 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 |
| ^1B1 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 |
| ^3B1 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 |
| ^3B1 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 |
| ^1B2 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 |
| ^1B2 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 |
| ^3B2 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 |
| ^3B2 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8438280 | 22.96173 | 185198.847 | 97.22 |
| ^1A2 | 2 | 0.8455902 | 23.00968 | 185585.603 | 97.22 |
| ^1A2 | 3 | 0.9262232 | 25.20382 | 203282.498 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8091852 | 22.01905 | 177595.615 | 99.38 |
| ^3A2 | 2 | 0.8450664 | 22.99543 | 185470.644 | 99.14 |
| ^3A2 | 3 | 0.8871849 | 24.14153 | 194714.577 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3649071260
2 ^1A1 -459.1536695345
3 ^1A1 -459.1160759260
1 ^3A1 -459.3852811546
2 ^3A1 -459.2466874702
3 ^3A1 -459.1957734555
1 ^1B1 -459.5476558589
2 ^1B1 -459.3424190043
3 ^1B1 -459.1113466756
1 ^3B1 -459.5622679043
2 ^3B1 -459.3932461098
3 ^3B1 -459.1387749906
1 ^1B2 -459.5476558589
2 ^1B2 -459.3424190043
3 ^1B2 -459.1113466756
1 ^3B2 -459.5622679043
2 ^3B2 -459.3932461098
3 ^3B2 -459.1387749906
1 ^1A2 -459.1178382346
2 ^1A2 -459.1160760402
3 ^1A2 -459.0354430536
1 ^3A2 -459.1524811051
2 ^3A2 -459.1165998347
3 ^3A2 -459.0744813780
Total SCF energy: -459.7941919551
Total RSTAR energy: -459.9616662755
Total CC3 energy: -459.9639070160
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5957842 | 16.21211 | 130759.526 | 94.90 |
| ^1A1 | 2 | 0.8066981 | 21.95137 | 177049.766 | 95.55 |
| ^1A1 | 3 | 0.8433625 | 22.94906 | 185096.673 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5756615 | 15.66455 | 126343.092 | 98.66 |
| ^3A1 | 2 | 0.7140925 | 19.43144 | 156725.183 | 99.20 |
| ^3A1 | 3 | 0.7644618 | 20.80206 | 167779.969 | 99.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 |
| ^1B1 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 |
| ^1B1 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 |
| ^3B1 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 |
| ^3B1 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 |
| ^1B2 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 |
| ^1B2 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 |
| ^3B2 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 |
| ^3B2 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8418056 | 22.90670 | 184754.978 | 97.06 |
| ^1A2 | 2 | 0.8433629 | 22.94907 | 185096.760 | 96.85 |
| ^1A2 | 3 | 0.9242392 | 25.14983 | 202847.061 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8071465 | 21.96357 | 177148.177 | 99.34 |
| ^3A2 | 2 | 0.8430549 | 22.94069 | 185029.172 | 99.00 |
| ^3A2 | 3 | 0.8853975 | 24.09289 | 194322.278 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.3681227724
2 ^1A1 -459.1572089170
3 ^1A1 -459.1205445102
1 ^3A1 -459.3882455274
2 ^3A1 -459.2498145341
3 ^3A1 -459.1994452193
1 ^1B1 -459.5507215019
2 ^1B1 -459.3464814894
3 ^1B1 -459.1149668104
1 ^3B1 -459.5652010798
2 ^3B1 -459.3968474687
3 ^3B1 -459.1420918169
1 ^1B2 -459.5507215019
2 ^1B2 -459.3464814894
3 ^1B2 -459.1149668104
1 ^3B2 -459.5652010798
2 ^3B2 -459.3968474687
3 ^3B2 -459.1420918169
1 ^1A2 -459.1221013910
2 ^1A2 -459.1205441141
3 ^1A2 -459.0396677930
1 ^3A2 -459.1567605230
2 ^3A2 -459.1208520669
3 ^3A2 -459.0785095609
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 288.977 86.976
Date and time (Linux) : Thu Jan 16 08:15:54 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 49 seconds
Total wall time used in DALTON: 1 minute 27 seconds
Date and time (Linux) : Thu Jan 16 08:15:54 2020
Host name : nazare094.cluster
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