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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:43:04 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
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 3.100
*******************************************************************
*********** 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-pVTZ"
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-pVTZ"
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 0.08684119 Isotope 1
1 : 0.00000000 0.00000000 -3.01315881 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
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 -3.0131588108
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.636156 0.000000 1.000000 0.000000
IC 2.636156 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 191710.58 MHz ( 6.394777 cm-1)
@ Nuclear repulsion energy : 5.483870967742 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
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 -1.53685859 -3.90630466 -13.03002979
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254777 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.30 seconds
Total wall time used in HERMIT: 0.11 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
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
-0.320061 -0.222224 -0.179212 -0.021129
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 08:43:04 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 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** 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
-Implicit frozen core calculation
-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 -459.991842454 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004041
@ MULPOP H 0.09; Cl -0.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.052287880 2.44D-01 -6.04D-02 5 2 2 0
Virial theorem: -V/T = 1.999966
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.056409351 7.02D-02 -4.12D-03 5 2 2 0
Virial theorem: -V/T = 2.001099
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.056889541 1.87D-02 -4.80D-04 5 2 2 0
Virial theorem: -V/T = 2.000763
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.056961939 5.00D-03 -7.24D-05 5 2 2 0
Virial theorem: -V/T = 2.000793
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.056967239 1.36D-03 -5.30D-06 5 2 2 0
Virial theorem: -V/T = 2.000797
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.056967500 1.50D-04 -2.61D-07 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.056967504 3.39D-05 -3.69D-09 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.056967504 4.61D-06 -1.63D-10 5 2 2 0
Virial theorem: -V/T = 2.000800
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.056967504 7.19D-07 -2.16D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.056967503852 7.19D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86169212 -10.57981521 -8.04633796 -1.07069403 -0.54857205
0.04009788 0.30746985 0.37035431 0.49789055 0.66565076
0.78888449 1.32046692 1.46458382 1.77925483 1.92506724
2.23380512 2.23941528 2.38260032 2.83627707 3.41727899
4.10619540 4.36112614 4.68886652 4.86085630 5.62162073
2 B1 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663
1.73388928 2.25215376 2.39859650 2.41521830 3.74384694
3.97641127 4.35962148
3 B2 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663
1.73388928 2.25215376 2.39859650 2.41521830 3.74384694
3.97641127 4.35962148
4 A2 0.66565076 2.23941528 2.38260032 3.41727899
E(LUMO) : 0.04009788 au (symmetry 1)
- E(HOMO) : -0.46778321 au (symmetry 3)
------------------------------------------
gap : 0.50788109 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.114 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.056967503852
@ Nuclear repulsion: 5.483870967742
@ Electronic energy: -465.540838471594
@ Final gradient norm: 0.000000719278
Date and time (Linux) : Thu Jan 16 08:43:04 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 0.0000 -0.0001 -0.0005 0.1735 0.5608 0.6320 0.0697
2 H :s -0.0000 -0.0003 0.0004 -0.0269 -0.0031 -0.1974 -1.7530
3 H :s -0.0000 -0.0004 0.0000 -0.0502 -0.0774 0.9140 1.5329
4 H :pz -0.0000 -0.0001 -0.0001 0.0050 0.0060 -0.0123 -0.0062
5 H :pz -0.0000 -0.0003 0.0001 0.0139 0.0345 -0.0105 0.0268
6 H :dxx 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723
7 H :dyy 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723
8 H :dzz -0.0000 -0.0001 -0.0000 0.0021 0.0014 0.0096 0.0747
9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0014 0.0088 0.0044
10 Cl :s -0.0001 -0.9947 0.0043 -0.0130 0.0039 0.0508 0.0464
11 Cl :s -0.0004 0.0118 -0.0018 0.9386 -0.1813 -0.1249 0.0824
12 Cl :s 0.0000 -0.0046 -0.0011 0.0045 0.0018 0.0654 -0.2113
13 Cl :s 0.0002 0.0023 0.0007 0.0047 -0.1063 -0.7908 0.4228
14 Cl :pz -0.0000 0.0042 1.0063 -0.0004 0.0061 -0.1232 0.0632
15 Cl :pz 0.0001 0.0017 0.0243 -0.0291 -0.7259 0.1328 0.0318
16 Cl :pz 0.0000 0.0000 -0.0084 0.0054 0.0039 0.1790 -0.0939
17 Cl :pz -0.0000 -0.0011 -0.0111 0.0074 0.0376 0.6567 -0.1261
18 Cl :dxx 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188
19 Cl :dyy 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0050 0.0156 0.0244 -0.0692
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936
23 Cl :dzz 0.0000 -0.0016 0.0001 0.0057 0.0310 0.0839 -0.2422
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0008 -0.0037 0.0195 -0.0101
Orbital 8 9 10 11 12 13 14
1 H :s 0.0847 0.2542 -0.0000 -0.2432 1.4219 0.6829 -4.7987
2 H :s -0.3615 0.1080 0.0000 1.1109 -0.6216 -0.3488 5.1984
3 H :s 0.6351 -1.6727 0.0000 -0.2625 0.7901 -0.3784 1.3952
4 H :pz -0.0021 0.0313 0.0000 0.0221 -0.1179 -0.0239 -0.0543
5 H :pz -0.0791 -0.1800 0.0000 -0.5175 1.6405 0.3491 0.2347
6 H :dxx 0.0143 -0.0082 -0.0047 -0.0460 0.0723 0.0314 -0.3007
7 H :dyy 0.0143 -0.0082 0.0047 -0.0460 0.0723 0.0314 -0.3007
8 H :dzz 0.0131 0.0013 -0.0000 -0.0418 0.0762 0.0567 -0.3912
9 Cl :s 0.0198 -0.0452 0.0000 0.0035 0.0090 0.2219 -0.0059
10 Cl :s 0.0466 -0.2642 0.0000 0.0072 -0.0255 1.8574 -0.0511
11 Cl :s 0.3614 -0.6691 0.0000 0.0491 -0.3706 4.9965 -0.1708
12 Cl :s 1.3436 -0.8594 -0.0000 0.2975 0.8214 -2.5012 0.2276
13 Cl :s -5.8757 4.9191 -0.0000 -1.1305 -4.0919 4.1451 -0.8574
14 Cl :pz 0.4705 1.1868 0.0000 -0.6687 0.0586 -0.4250 -2.6021
15 Cl :pz 1.9020 4.6582 -0.0000 -2.4454 0.5466 -1.2098 -8.2067
16 Cl :pz -0.6585 -1.6544 -0.0000 0.9500 -0.0416 0.6789 4.0434
17 Cl :pz -1.1759 -3.7812 0.0000 1.5359 0.9339 0.5371 3.9854
18 Cl :dxx 0.2159 -0.1058 -0.0821 0.1003 0.1607 -0.4729 0.0565
19 Cl :dyy 0.2159 -0.1058 0.0821 0.1003 0.1607 -0.4729 0.0565
20 Cl :dzz 0.2119 -0.1510 -0.0000 -0.0691 0.0863 -0.4455 -0.0456
21 Cl :dxx 0.9858 -0.6664 -0.4463 0.4232 0.8875 -1.7343 0.1812
22 Cl :dyy 0.9858 -0.6664 0.4463 0.4232 0.8875 -1.7343 0.1812
23 Cl :dzz 1.0102 -0.7046 0.0000 -0.1552 0.0188 -1.9165 0.0783
24 Cl :fxxz -0.0725 -0.1739 0.0025 0.1145 0.0143 0.0988 0.4275
25 Cl :fyyz -0.0725 -0.1739 -0.0025 0.1145 0.0143 0.0988 0.4275
26 Cl :fzzz -0.0763 -0.1798 -0.0000 0.0918 0.0045 0.0844 0.5376
Orbital 15
1 H :s -4.7450
2 H :s 6.0851
3 H :s 0.9527
4 H :pz -0.0487
5 H :pz 1.2532
6 H :dxx -0.3182
7 H :dyy -0.3182
8 H :dzz -0.3084
9 Cl :s 0.0396
10 Cl :s 0.3290
11 Cl :s 0.8710
12 Cl :s -0.5547
13 Cl :s 0.8954
14 Cl :pz 3.6996
15 Cl :pz 12.0472
16 Cl :pz -5.6164
17 Cl :pz -4.8086
18 Cl :dxx -0.0457
19 Cl :dyy -0.0457
20 Cl :dzz -0.1541
21 Cl :dxx -0.3210
22 Cl :dyy -0.3210
23 Cl :dzz -0.9463
24 Cl :fxxz -0.5989
25 Cl :fyyz -0.5989
26 Cl :fzzz -0.6408
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137
2 H :px 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110
3 H :dxz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759
4 Cl :px 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206
5 Cl :px 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790
6 Cl :px -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313
7 Cl :px -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003
8 Cl :dxz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264
9 Cl :dxz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533
10 Cl :fxxx -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
11 Cl :fxyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
12 Cl :fxzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611
Orbital 8 9 10 11 12
1 H :px -0.0439 0.0000 0.8142 -0.9969 0.1054
2 H :px 0.3067 -0.0000 -0.3168 0.8053 -0.0534
3 H :dxz -0.2588 -0.0000 0.7524 0.7059 -0.0019
4 Cl :px 0.1791 0.0000 -0.3324 -0.3837 -2.9885
5 Cl :px 0.6265 0.0000 -1.0298 -1.4400 -12.3637
6 Cl :px -0.2617 -0.0000 0.5347 0.5448 3.7724
7 Cl :px -0.3610 -0.0000 0.4824 0.4349 5.0058
8 Cl :dxz -0.5248 -0.0000 -0.1059 -0.1522 -0.0013
9 Cl :dxz 0.4212 0.0000 0.2086 0.3919 -0.0048
10 Cl :fxxx 0.0969 -0.2041 0.1001 0.1575 1.0667
11 Cl :fxyy 0.0969 0.6124 0.1001 0.1575 1.0667
12 Cl :fxzz -0.5640 -0.0000 -0.1731 -0.1151 1.0639
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137
2 H :py 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110
3 H :dyz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759
4 Cl :py 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206
5 Cl :py 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790
6 Cl :py -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313
7 Cl :py -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003
8 Cl :dyz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264
9 Cl :dyz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533
10 Cl :fxxy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
11 Cl :fyyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590
12 Cl :fyzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611
Orbital 8 9 10 11 12
1 H :py -0.0439 0.0000 0.8142 -0.9969 0.1054
2 H :py 0.3067 -0.0000 -0.3168 0.8053 -0.0534
3 H :dyz -0.2588 -0.0000 0.7524 0.7059 -0.0019
4 Cl :py 0.1791 0.0000 -0.3324 -0.3837 -2.9885
5 Cl :py 0.6265 0.0000 -1.0298 -1.4400 -12.3637
6 Cl :py -0.2617 -0.0000 0.5347 0.5448 3.7724
7 Cl :py -0.3610 -0.0000 0.4824 0.4349 5.0058
8 Cl :dyz -0.5248 0.0000 -0.1059 -0.1522 -0.0013
9 Cl :dyz 0.4212 -0.0000 0.2086 0.3919 -0.0048
10 Cl :fxxy 0.0969 0.6124 0.1001 0.1575 1.0667
11 Cl :fyyy 0.0969 -0.2041 0.1001 0.1575 1.0667
12 Cl :fyzz -0.5640 0.0000 -0.1731 -0.1151 1.0639
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0094 0.0444 -0.1169 0.9950
2 Cl :dxy 0.1643 -1.2330 -0.0374 0.0849
3 Cl :dxy 0.8927 0.8652 0.0382 -0.1133
4 Cl :fxyz -0.0050 -0.0205 0.9869 0.1673
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:43:04 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8617
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5798
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0463
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0446
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0446
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2656072373908387
Iter. 1: Coupled cluster CC2 energy : -460.2655787572989539
Iter. 2: Coupled cluster CC2 energy : -460.2665263220302450
Iter. 3: Coupled cluster CC2 energy : -460.2666527277037858
Iter. 4: Coupled cluster CC2 energy : -460.2666498379224436
Iter. 5: Coupled cluster CC2 energy : -460.2666492611544413
Iter. 6: Coupled cluster CC2 energy : -460.2666497503871597
Iter. 7: Coupled cluster CC2 energy : -460.2666497799782519
Iter. 8: Coupled cluster CC2 energy : -460.2666497725323893
CC2 energy converged to within 0.10D-07 is -460.266649772532
Final 2-norm of the CC vector function: 1.50865840D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total MP2 energy: -460.2656072374
Total CC2 energy: -460.2666497725
+--------------------------------------------+
! 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: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674070985 9.9976557177
2 0.5983209977 16.2811425487
3 0.5983711204 16.2825064581
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.899242674069910
@@ 1 2 -459.668328774856263
@@ 1 3 -459.668278652106494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0691 %
Double Excitation Contribution : 2.9309 %
||T1||/||T2|| : 5.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.960318 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.061724 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.037166 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.044805 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | 0.036251 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4453 %
Double Excitation Contribution : 2.5547 %
||T1||/||T2|| : 6.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.688437 |
| 3 3 | 1 1 | 53 | | -0.687809 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.038659 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.038538 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.041251 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.041213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6331 %
Double Excitation Contribution : 3.3669 %
||T1||/||T2|| : 5.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.877537 |
| 1 1 | 3 2 | 24 | | -0.260177 |
| 2 2 | 2 1 | 44 | | 0.201260 |
| 3 3 | 2 1 | 54 | | 0.200826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.038911 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.071734 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.038516 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | 0.040729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036698
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086625800 5.6779976336
2 0.5475824512 14.9004764659
3 0.5491099337 14.9420413804
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.057987192570977
@@ 1 2 -459.719067321344085
@@ 1 3 -459.717539838796711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5227 %
Double Excitation Contribution (+/-): 0.1263 % / 0.3510 %
||T1||/||T2|| : 14.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.953287 |
| 1 1 | 2 2 | 23 | | -0.235068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.015694 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.015982 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.015409 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.015408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2920 %
Double Excitation Contribution (+/-): 0.1935 % / 0.5145 %
||T1||/||T2|| : 11.8427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.201563 |
| 1 1 | 2 2 | 23 | | 0.762347 |
| 2 2 | 1 1 | 43 | | -0.370608 |
| 3 3 | 1 1 | 53 | | -0.370580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.017360 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.019910 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.019904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3891 %
Double Excitation Contribution (+/-): 0.2215 % / 0.3894 %
||T1||/||T2|| : 12.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.587234 |
| 2 2 | 1 1 | 43 | | 0.541229 |
| 3 3 | 1 1 | 53 | | 0.541197 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.016389 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.016382 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.019557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015633
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913340937 5.2064655365
2 0.4806670406 13.0796155189
3 0.5471109491 14.8876462405
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.075315678817390
@@ 2 2 -459.785982731930403
@@ 2 3 -459.719538823467701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5185 %
Double Excitation Contribution : 4.4815 %
||T1||/||T2|| : 4.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.958860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.123599 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.047981 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.045037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3320 %
Double Excitation Contribution : 4.6680 %
||T1||/||T2|| : 4.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.941327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.118772 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.054599 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6576 %
Double Excitation Contribution : 3.3424 %
||T1||/||T2|| : 5.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.964199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.038457 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.040452 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068145 |
| 2 1 1 1 | 6 13 1 2 | 6 34 | 1491 | -0.037227 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.048742 |
| 1 3 2 3 | 5 5 1 1 | 25 57 | 2545 | 0.037227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709847372 4.6527313787
2 0.4645351073 12.6406432824
3 0.5299745740 14.4213417545
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.095665035306752
@@ 2 2 -459.802114665281124
@@ 2 3 -459.736675198538308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8975 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8941 %
||T1||/||T2|| : 9.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.969311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.051338 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.022542 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.4277 % / 0.9610 %
||T1||/||T2|| : 8.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.920452 |
| 1 2 | 3 1 | 23 | | -0.291248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.045845 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.054207 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.025860 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.027016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8987 %
Double Excitation Contribution (+/-): 0.3252 % / 0.7762 %
||T1||/||T2|| : 9.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.263386 |
| 1 2 | 3 1 | 23 | | 0.947318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.022976 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.027753 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.025447 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.025917 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913340937 5.2064655365
2 0.4806670406 13.0796155189
3 0.5471109491 14.8876462405
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.075315678817390
@@ 3 2 -459.785982731930403
@@ 3 3 -459.719538823467701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5185 %
Double Excitation Contribution : 4.4815 %
||T1||/||T2|| : 4.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.958860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.045037 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.123599 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.047981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3320 %
Double Excitation Contribution : 4.6680 %
||T1||/||T2|| : 4.5191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.941327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.054599 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.118772 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195276
Printed all double excitations greater than 0.043211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6576 %
Double Excitation Contribution : 3.3424 %
||T1||/||T2|| : 5.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.964199 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 7 1 2 | 28 28 | 1243 | 0.037227 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.038457 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.040452 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.048742 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068145 |
| 1 1 3 1 | 5 18 1 2 | 29 39 | 1739 | 0.037227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709847372 4.6527313787
2 0.4645351073 12.6406432824
3 0.5299745740 14.4213417545
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.095665035306752
@@ 3 2 -459.802114665281124
@@ 3 3 -459.736675198538308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8975 %
Double Excitation Contribution (+/-): 0.2084 % / 0.8941 %
||T1||/||T2|| : 9.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.969311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025556 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.051338 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.022542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.4277 % / 0.9610 %
||T1||/||T2|| : 8.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.920452 |
| 1 3 | 3 1 | 27 | | -0.291248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.025860 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.045845 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.054207 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.027016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8987 %
Double Excitation Contribution (+/-): 0.3252 % / 0.7762 %
||T1||/||T2|| : 9.4763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.263386 |
| 1 3 | 3 1 | 27 | | 0.947318 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.022976 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.027753 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.025447 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023680 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.025917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020989
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5983204959 16.2811288952
2 0.5999627168 16.3258159994
3 0.6536624581 17.7870602908
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.668329276609938
@@ 4 2 -459.666687055700493
@@ 4 3 -459.612987314438556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0386 %
Double Excitation Contribution : 2.9614 %
||T1||/||T2|| : 5.7243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.686688 |
| 3 2 | 1 1 | 9 | | 0.686688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044463 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.038538 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.037832 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.038538 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.037832 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1528 %
Double Excitation Contribution : 2.8472 %
||T1||/||T2|| : 5.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.681384 |
| 3 2 | 1 1 | 9 | | -0.681384 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.035657 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.038585 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.035657 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.038585 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.035657 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.035657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2198 %
Double Excitation Contribution : 2.7802 %
||T1||/||T2|| : 5.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678126 |
| 3 2 | 2 1 | 10 | | 0.678126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009897 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | 12 | -0.007231 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009897 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | 0.010995 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | 496 | 0.007231 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | -0.010995 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008444 |
| 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010100 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | 561 | 0.011260 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.031506 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.014187 |
| 1 2 3 1 | 8 2 1 1 | 32 2 | 77 | 0.006732 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.031506 |
| 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.006732 |
| 1 2 3 1 | 9 2 1 2 | 33 12 | 528 | -0.013099 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | -0.013099 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.031506 |
| 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.006732 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | 0.013099 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008444 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | 1093 | -0.011260 |
| 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010100 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.031506 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.014187 |
| 3 1 1 2 | 2 16 1 1 | 2 36 | 1577 | 0.006732 |
| 3 1 1 2 | 2 17 2 1 | 12 37 | 1632 | -0.013099 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.024065 |
| 4 1 2 2 | 4 1 1 1 | 24 21 | 924 | 0.008229 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.024065 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | 1284 | 0.008229 |
| 4 1 2 2 | 1 10 1 1 | 21 30 | 1326 | 0.007314 |
| 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.007293 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.024065 |
| 1 1 3 2 | 2 5 1 1 | 26 25 | 1106 | -0.007314 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.024065 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | 1240 | 0.008229 |
| 1 1 3 2 | 18 8 1 1 | 42 28 | 1257 | -0.008229 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | 1291 | -0.007293 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | 1555 | -0.007293 |
| 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | 0.007293 |
| 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | -0.007581 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009615 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | 2586 | 0.009068 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.017404 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | 2589 | 0.009565 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | 2617 | -0.007581 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | 2642 | -0.010868 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | 0.010017 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | 2698 | 0.011153 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.009796 |
| 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.017404 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | 2545 | 0.007491 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009615 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.024415 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.009346 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | 2629 | 0.008376 |
| 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.007364 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | 2770 | -0.007411 |
| 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.007105 |
| 3 1 2 1 | 6 8 1 2 | 14 29 | 2823 | 0.008008 |
| 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | 0.010868 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009615 |
| 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.017404 |
| 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | 0.007581 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.007589 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.029786 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | 0.016277 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.010918 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | 2611 | -0.007181 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | 0.010868 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.015301 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.009346 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | 2639 | 0.007470 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.032310 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014660 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | 2688 | 0.009891 |
| 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.006675 |
| 2 1 3 1 | 3 9 1 2 | 21 30 | 2858 | 0.008421 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.010083 |
| 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010868 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | 3165 | -0.007491 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009615 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.007589 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | 3206 | -0.009068 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.017404 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | 3209 | -0.009565 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | 3231 | 0.007181 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | 3237 | -0.007581 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | 3259 | -0.008376 |
| 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.007364 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | -0.010868 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.032310 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014660 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | -0.010017 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | 3318 | -0.009891 |
| 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.006675 |
| 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.007105 |
| 4 2 1 2 | 4 9 2 1 | 8 51 | 3433 | -0.008008 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.015301 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.009346 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.029786 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | -0.016277 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | 0.010918 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | 3249 | -0.007470 |
| 2 2 3 2 | 5 2 1 1 | 23 44 | 3252 | 0.010868 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.024415 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.009346 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | 3308 | -0.011153 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.009796 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | 3390 | 0.007411 |
| 2 2 3 2 | 7 10 1 1 | 25 52 | 3478 | -0.008421 |
| 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | -0.010868 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.010083 |
| 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.006670
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776378243 15.7183247710
2 0.6020084323 16.3814827482
3 0.6265574556 17.0494956542
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.689011948241955
@@ 4 2 -459.664641340261824
@@ 4 3 -459.640092316923869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1896 %
Double Excitation Contribution (+/-): 0.2234 % / 0.5869 %
||T1||/||T2|| : 11.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685803 |
| 3 2 | 1 1 | 9 | | 0.685803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.018732 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.018732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0624 %
Double Excitation Contribution (+/-): 0.2335 % / 0.7041 %
||T1||/||T2|| : 10.2789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689906 |
| 3 2 | 1 1 | 9 | | -0.689906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021460 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.019531 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.019531 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2466 %
Double Excitation Contribution (+/-): 0.2060 % / 0.5473 %
||T1||/||T2|| : 11.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678208 |
| 3 2 | 2 1 | 10 | | -0.678208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004831 |
| 3 2 1 1 | 2 1 2 1 | 12 1 | (-) 12 | -0.003604 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004831 |
| 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005460 |
| 3 2 1 1 | 1 2 1 2 | 1 12 | (-) 496 | 0.003604 |
| 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005460 |
| 4 2 2 1 | 1 1 1 1 | 21 1 | (-) 21 | 0.004202 |
| 4 2 2 1 | 1 2 1 1 | 21 2 | (-) 66 | -0.003982 |
| 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | -0.008822 |
| 4 2 2 1 | 1 3 1 2 | 21 13 | (-) 561 | -0.005723 |
| 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | -0.009005 |
| 1 2 3 1 | 2 2 1 1 | 26 2 | (-) 71 | 0.003720 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | -0.006190 |
| 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | 0.014731 |
| 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.006005 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | -0.006190 |
| 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | -0.014731 |
| 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.006005 |
| 3 1 1 2 | 1 5 1 1 | 1 25 | (-) 1081 | -0.004202 |
| 3 1 1 2 | 2 5 1 1 | 2 25 | (-) 1082 | 0.003982 |
| 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | 0.008822 |
| 3 1 1 2 | 3 5 2 1 | 13 25 | (-) 1093 | 0.005723 |
| 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | -0.009005 |
| 3 1 1 2 | 2 10 1 1 | 2 30 | (-) 1307 | -0.003720 |
| 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | -0.005815 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (+) 1281 | -0.010910 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | (-) 1281 | -0.012144 |
| 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | 0.003709 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (+) 1284 | -0.003982 |
| 4 1 2 2 | 4 9 1 1 | 24 29 | (-) 1284 | -0.004175 |
| 4 1 2 2 | 1 10 1 1 | 21 30 | (-) 1326 | -0.003635 |
| 1 1 3 2 | 9 1 1 1 | 33 21 | (-) 933 | 0.004352 |
| 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | -0.004195 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | (-) 1105 | -0.012144 |
| 1 1 3 2 | 2 5 1 1 | 26 25 | (-) 1106 | 0.003635 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | 0.005815 |
| 1 1 3 2 | 1 8 1 1 | 25 28 | (-) 1240 | -0.004175 |
| 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003714 |
| 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | -0.004195 |
| 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | 0.003714 |
| 1 1 3 2 | 2 17 1 1 | 26 37 | (+) 1646 | -0.003932 |
| 1 1 3 2 | 18 17 1 1 | 42 37 | (-) 1662 | 0.004352 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004272 |
| 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | 0.004346 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | -0.006722 |
| 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | -0.008650 |
| 4 1 1 1 | 4 21 1 1 | 4 21 | (-) 2589 | 0.004709 |
| 4 1 1 1 | 4 1 1 2 | 4 22 | (-) 2617 | -0.003784 |
| 4 1 1 1 | 1 2 1 2 | 1 23 | (-) 2642 | -0.005439 |
| 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.004600 |
| 4 1 1 1 | 1 4 1 2 | 1 25 | (-) 2698 | 0.005347 |
| 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.003794 |
| 3 1 2 1 | 8 19 1 1 | 16 19 | (-) 2545 | 0.003594 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.003957 |
| 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.006078 |
| 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012068 |
| 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | -0.003584 |
| 3 1 2 1 | 8 1 1 2 | 16 22 | (-) 2629 | 0.003595 |
| 3 1 2 1 | 9 6 1 2 | 17 27 | (-) 2770 | -0.003761 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.003957 |
| 2 1 3 1 | 1 20 1 1 | 19 20 | (+) 2576 | 0.003577 |
| 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | -0.003641 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.017105 |
| 2 1 3 1 | 2 21 1 1 | 20 21 | (-) 2605 | -0.013676 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | -0.007394 |
| 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | 0.007601 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.005573 |
| 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.005122 |
| 2 1 3 1 | 8 21 1 1 | 26 21 | (-) 2611 | -0.003518 |
| 2 1 3 1 | 1 1 1 2 | 19 22 | (-) 2632 | 0.003972 |
| 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.007229 |
| 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | -0.004161 |
| 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.003902 |
| 2 1 3 1 | 8 1 1 2 | 26 22 | (-) 2639 | 0.003608 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (+) 2667 | -0.009474 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.014767 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | 0.004572 |
| 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | -0.006711 |
| 2 1 3 1 | 1 3 1 2 | 19 24 | (-) 2688 | 0.003550 |
| 2 1 3 1 | 3 9 1 2 | 21 30 | (-) 2858 | 0.004110 |
| 2 1 3 1 | 2 10 1 2 | 20 31 | (-) 2885 | -0.003771 |
| 2 1 3 1 | 2 20 1 2 | 20 41 | (-) 3165 | 0.003594 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004272 |
| 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | -0.003641 |
| 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | 0.004346 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | 0.006722 |
| 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.008650 |
| 4 2 1 2 | 4 1 2 1 | 8 43 | (-) 3209 | 0.004709 |
| 4 2 1 2 | 2 2 1 1 | 2 44 | (-) 3231 | -0.003518 |
| 4 2 1 2 | 4 2 2 1 | 8 44 | (-) 3237 | 0.003784 |
| 4 2 1 2 | 2 3 1 1 | 2 45 | (-) 3259 | 0.003595 |
| 4 2 1 2 | 1 3 2 1 | 5 45 | (-) 3262 | 0.003972 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (+) 3287 | -0.009474 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.014767 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | 0.004572 |
| 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | -0.006711 |
| 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.004600 |
| 4 2 1 2 | 1 5 2 1 | 5 47 | (-) 3318 | 0.003550 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.006078 |
| 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.007229 |
| 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | -0.004161 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.017105 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (-) 3225 | -0.013676 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | -0.007394 |
| 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | 0.007601 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.005573 |
| 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | -0.005122 |
| 2 2 3 2 | 2 2 1 1 | 20 44 | (-) 3249 | 0.003608 |
| 2 2 3 2 | 5 2 1 1 | 23 44 | (-) 3252 | -0.005439 |
| 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012068 |
| 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | -0.003584 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (+) 3308 | -0.003577 |
| 2 2 3 2 | 5 4 1 1 | 23 46 | (-) 3308 | 0.005347 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.003902 |
| 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.003794 |
| 2 2 3 2 | 3 7 1 1 | 21 49 | (-) 3390 | -0.003761 |
| 2 2 3 2 | 7 10 1 1 | 25 52 | (-) 3478 | 0.004110 |
| 3 3 2 3 | 6 1 1 1 | 14 53 | (-) 3495 | -0.003771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.003472
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2666497725323893
Iter. 1: Coupled cluster CCSD energy : -460.2816438384490993
Iter. 2: Coupled cluster CCSD energy : -460.2875725973668750
Iter. 3: Coupled cluster CCSD energy : -460.2875230614006341
Iter. 4: Coupled cluster CCSD energy : -460.2875745044372024
Iter. 5: Coupled cluster CCSD energy : -460.2875763500492781
Iter. 6: Coupled cluster CCSD energy : -460.2875769920580638
Iter. 7: Coupled cluster CCSD energy : -460.2875774671984459
Iter. 8: Coupled cluster CCSD energy : -460.2875775164662855
Iter. 9: Coupled cluster CCSD energy : -460.2875774363948267
Iter. 10: Coupled cluster CCSD energy : -460.2875774118700747
Iter. 11: Coupled cluster CCSD energy : -460.2875774093942027
CCSD energy converged to within 0.10D-07 is -460.287577409394
Final 2-norm of the CC vector function: 4.01643407D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.2666497725
Total CCSD energy: -460.2875774094
+--------------------------------------------+
! 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: 4491
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 0.3652162115 9.9380386519
2 0.5887533378 16.0207932798
3 0.5926552790 16.1269705015
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.922361197856048
@@ 1 2 -459.698824071593890
@@ 1 3 -459.694922130374152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7408 %
Double Excitation Contribution : 5.2592 %
||T1||/||T2|| : 4.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.944951 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.116970 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.046109 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4767 %
Double Excitation Contribution : 18.5233 %
||T1||/||T2|| : 2.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.351423 |
| 1 1 | 2 2 | 23 | | 0.731573 |
| 1 1 | 3 2 | 24 | | -0.193026 |
| 2 2 | 2 1 | 44 | | 0.218637 |
| 3 3 | 2 1 | 54 | | 0.218637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.200960 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.213257 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.110166 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.110166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.180529
Printed all double excitations greater than 0.086078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9151 %
Double Excitation Contribution : 4.0849 %
||T1||/||T2|| : 4.8457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | 0.683271 |
| 3 3 | 1 1 | 53 | | -0.683271 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.046747 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.046747 |
| 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.049490 |
| 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | 0.049490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040422
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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 0.2084559928 5.6723761099
2 0.5454887854 14.8435049226
3 0.5470738468 14.8866366375
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.079121416634564
@@ 1 2 -459.742088623962218
@@ 1 3 -459.740503562557308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3348 %
Double Excitation Contribution (+/-): 0.1336 % / 0.5316 %
||T1||/||T2|| : 12.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.951948 |
| 1 1 | 2 2 | 23 | | -0.236704 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018147 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.020049 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018031 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.016312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0481 %
Double Excitation Contribution (+/-): 0.2136 % / 0.7383 %
||T1||/||T2|| : 10.2007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.466184 |
| 2 2 | 1 1 | 43 | | -0.572871 |
| 3 3 | 1 1 | 53 | | -0.572862 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.028741 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.028740 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.021793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9807 %
Double Excitation Contribution (+/-): 0.2108 % / 0.8084 %
||T1||/||T2|| : 9.8545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.815372 |
| 2 2 | 1 1 | 43 | | 0.318097 |
| 3 3 | 1 1 | 53 | | 0.318063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.023573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.1837277847 4.9994873395
2 0.4785438497 13.0218405562
3 0.5433669324 14.7857663637
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.103849624694249
@@ 2 2 -459.809033559669103
@@ 2 3 -459.744210477026002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2577 %
Double Excitation Contribution : 8.7423 %
||T1||/||T2|| : 3.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.934591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.201810 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.073643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2545 %
Double Excitation Contribution : 6.7455 %
||T1||/||T2|| : 3.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.917206 |
| 1 2 | 3 1 | 23 | | -0.219051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.058543 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.141951 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.053234 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.074642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2598 %
Double Excitation Contribution : 4.7402 %
||T1||/||T2|| : 4.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.199121 |
| 1 2 | 3 1 | 23 | | 0.948512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.059393 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.079132 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.050800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.1667256614 4.5368360305
2 0.4625677649 12.5871091725
3 0.5274606993 14.3529357456
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.120851747976872
@@ 2 2 -459.825009644543741
@@ 2 3 -459.760116710046759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.1582 % / 1.7935 %
||T1||/||T2|| : 7.0878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.087657 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.036411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1307 %
Double Excitation Contribution (+/-): 0.3468 % / 1.5226 %
||T1||/||T2|| : 7.2454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.899727 |
| 1 2 | 3 1 | 23 | | -0.334373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.032169 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.038970 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.070830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5074 %
Double Excitation Contribution (+/-): 0.2515 % / 1.2411 %
||T1||/||T2|| : 8.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.305656 |
| 1 2 | 3 1 | 23 | | 0.928798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.049181 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.025444 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029680 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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 0.1837277847 4.9994873395
2 0.4785438497 13.0218405562
3 0.5433669324 14.7857663637
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.103849624694249
@@ 3 2 -459.809033559669103
@@ 3 3 -459.744210477026002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2577 %
Double Excitation Contribution : 8.7423 %
||T1||/||T2|| : 3.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.934591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.201810 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.073643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2545 %
Double Excitation Contribution : 6.7455 %
||T1||/||T2|| : 3.7182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.917206 |
| 1 3 | 3 1 | 27 | | -0.219051 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.058543 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.141951 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.053234 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.074642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193137
Printed all double excitations greater than 0.051944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2598 %
Double Excitation Contribution : 4.7402 %
||T1||/||T2|| : 4.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.199121 |
| 1 3 | 3 1 | 27 | | 0.948512 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.059393 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.050800 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.079132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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 0.1667256614 4.5368360305
2 0.4625677649 12.5871091725
3 0.5274606993 14.3529357456
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.120851747976872
@@ 3 2 -459.825009644543741
@@ 3 3 -459.760116710046759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0483 %
Double Excitation Contribution (+/-): 0.1582 % / 1.7935 %
||T1||/||T2|| : 7.0878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963137 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.087657 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.036411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1307 %
Double Excitation Contribution (+/-): 0.3468 % / 1.5226 %
||T1||/||T2|| : 7.2454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.899727 |
| 1 3 | 3 1 | 27 | | -0.334373 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.032169 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.038970 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.070830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198122
Printed all double excitations greater than 0.027345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5074 %
Double Excitation Contribution (+/-): 0.2515 % / 1.2411 %
||T1||/||T2|| : 8.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.305656 |
| 1 3 | 3 1 | 27 | | 0.928798 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.049181 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.025444 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025589 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024435
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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 0.5926553458 16.1269723176
2 0.5938519562 16.1595337437
3 0.6460221470 17.5791568504
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.694922063631736
@@ 4 2 -459.693725453205275
@@ 4 3 -459.641555262385168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2876 %
Double Excitation Contribution : 4.7124 %
||T1||/||T2|| : 4.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.681032 |
| 3 2 | 1 1 | 9 | | 0.681032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.055157 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.046594 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.043497 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.046594 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.043497 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.055157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5527 %
Double Excitation Contribution : 4.4473 %
||T1||/||T2|| : 4.6353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.675936 |
| 3 2 | 1 1 | 9 | | -0.675936 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.047838 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.047838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195502
Printed all double excitations greater than 0.042177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2795 %
Double Excitation Contribution : 4.7205 %
||T1||/||T2|| : 4.4927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.670362 |
| 3 2 | 2 1 | 10 | | 0.670362 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | 0.046639 |
| 4 1 2 2 | 1 9 1 1 | 21 29 | 1281 | 0.046639 |
| 1 1 3 2 | 1 5 1 1 | 25 25 | 1105 | 0.046639 |
| 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | -0.046639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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 0.5737229661 15.6117960599
2 0.5948016148 16.1853752690
3 0.6149449129 16.7335022941
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.713854443321964
@@ 4 2 -459.692775794595093
@@ 4 3 -459.672632496448898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8864 %
Double Excitation Contribution (+/-): 0.1985 % / 0.9151 %
||T1||/||T2|| : 9.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685256 |
| 3 2 | 1 1 | 9 | | 0.685256 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.024726 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0981 %
Double Excitation Contribution (+/-): 0.2037 % / 1.6982 %
||T1||/||T2|| : 7.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689945 |
| 3 2 | 1 1 | 9 | | -0.689945 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | -0.067923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9503 %
Double Excitation Contribution (+/-): 0.3641 % / 63.6856 %
||T1||/||T2|| : 0.7492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.277185 |
| 2 3 | 2 1 | 20 | | 0.318520 |
| 3 2 | 1 1 | 9 | | -0.277185 |
| 3 2 | 2 1 | 10 | | -0.318520 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.724800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.119917
Printed all double excitations greater than 0.160062
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2875774093942027
Iter. 1: Coupled cluster CC3 energy : -460.2958957438062271
Iter. 2: Coupled cluster CC3 energy : -460.2963218977715769
Iter. 3: Coupled cluster CC3 energy : -460.2965558559747024
Iter. 4: Coupled cluster CC3 energy : -460.2965723463514678
Iter. 5: Coupled cluster CC3 energy : -460.2965684518970306
Iter. 6: Coupled cluster CC3 energy : -460.2965682498705746
Iter. 7: Coupled cluster CC3 energy : -460.2965681135253249
Iter. 8: Coupled cluster CC3 energy : -460.2965679548647131
Iter. 9: Coupled cluster CC3 energy : -460.2965679454455312
CC3 energy converged to within 0.10D-07 is -460.296567945446
Final 2-norm of the CC vector function: 8.25684371D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.2875774094
Total CC3 energy: -460.2965679454
+--------------------------------------------+
! 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: 4491
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= 0.592655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3604304720 9.8078120542
2 0.5534873084 15.0611558052
3 0.5601010347 15.2411244504
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.936137473460860
@@ 1 2 -459.743080637010848
@@ 1 3 -459.736466910791705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7113 %
Double Excitation Contribution : 6.2887 %
||T1||/||T2|| : 3.8602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136903 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0398 %
Double Excitation Contribution : 57.9602 %
||T1||/||T2|| : 0.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.525173 |
| 1 1 | 1 2 | 22 | | 0.130530 |
| 1 1 | 2 2 | 23 | | 0.227072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.334403 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.222600 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.338826 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.338826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8575
Printed all single excitations greater than 0.129676
Printed all double excitations greater than 0.152263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9449 %
Double Excitation Contribution : 96.0551 %
||T1||/||T2|| : 0.2027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.122950 |
| 2 2 | 2 1 | 44 | | 0.064938 |
| 3 3 | 1 1 | 53 | | 0.122950 |
| 3 3 | 2 1 | 54 | | -0.064938 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.607622 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.607622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8815
Printed all single excitations greater than 0.039723
Printed all double excitations greater than 0.196015
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= 0.560101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360538 9.810731
2 0.554334 15.084201
3 0.561796 15.287239
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= 0.561796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360533 9.810607
2 0.554304 15.083377
3 0.561712 15.284964
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.734855828023171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7255 %
Double Excitation Contribution : 6.2745 %
||T1||/||T2|| : 3.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136649 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5113 %
Double Excitation Contribution : 57.4887 %
||T1||/||T2|| : 0.8599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.527357 |
| 1 1 | 1 2 | 22 | | 0.130443 |
| 1 1 | 2 2 | 23 | | 0.230283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.333781 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.223356 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335577 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8571
Printed all single excitations greater than 0.130401
Printed all double excitations greater than 0.151643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3324 %
Double Excitation Contribution : 95.6676 %
||T1||/||T2|| : 0.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.130392 |
| 2 2 | 2 1 | 44 | | 0.065240 |
| 3 3 | 1 1 | 53 | | 0.130392 |
| 3 3 | 2 1 | 54 | | -0.065240 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.605716 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.605716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8811
Printed all single excitations greater than 0.041629
Printed all double excitations greater than 0.195620
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= 0.554304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360554 9.811164
2 0.554481 15.088199
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= 0.554481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360553 9.811151
2 0.554478 15.088114
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.742089947094314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7268 %
Double Excitation Contribution : 6.2732 %
||T1||/||T2|| : 3.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.136622 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193625
Printed all double excitations greater than 0.050093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5885 %
Double Excitation Contribution : 57.4115 %
||T1||/||T2|| : 0.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.527787 |
| 1 1 | 2 2 | 23 | | 0.230620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.333729 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.223470 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.335011 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.335011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8471
Printed all single excitations greater than 0.130520
Printed all double excitations greater than 0.151541
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361144 9.827239
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361143 9.827203
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.935424886950784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8095 %
Double Excitation Contribution : 6.1905 %
||T1||/||T2|| : 3.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.135059 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.053451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049761
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
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= 0.547074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2093452622 5.6965743615
2 0.5443741685 14.8131746542
3 0.5456408013 14.8476414848
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.087222683275172
@@ 1 2 -459.752193776902118
@@ 1 3 -459.750927144146090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6028 %
||T1||/||T2|| : 11.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952031 |
| 1 1 | 2 2 | 23 | | -0.235665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8149 %
Double Excitation Contribution (+/-): 0.2362 % / 0.9490 %
||T1||/||T2|| : 9.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.594158 |
| 2 2 | 1 1 | 43 | | -0.500625 |
| 3 3 | 1 1 | 53 | | -0.500624 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033106 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7120 %
Double Excitation Contribution (+/-): 0.2694 % / 1.0186 %
||T1||/||T2|| : 8.7544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.241782 |
| 1 1 | 2 2 | 23 | | 0.740093 |
| 2 2 | 1 1 | 43 | | 0.390560 |
| 3 3 | 1 1 | 53 | | 0.390546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.023498 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022698
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= 0.545641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209345 5.696578
2 0.544374 14.813166
3 0.545641 14.847647
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.750926939598173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6028 %
||T1||/||T2|| : 11.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952031 |
| 1 1 | 2 2 | 23 | | -0.235665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8150 %
Double Excitation Contribution (+/-): 0.2362 % / 0.9488 %
||T1||/||T2|| : 9.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.593838 |
| 2 2 | 1 1 | 43 | | -0.500841 |
| 3 3 | 1 1 | 53 | | -0.500840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033110 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7119 %
Double Excitation Contribution (+/-): 0.2694 % / 1.0187 %
||T1||/||T2|| : 8.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.241772 |
| 1 1 | 2 2 | 23 | | 0.740399 |
| 2 2 | 1 1 | 43 | | 0.390226 |
| 3 3 | 1 1 | 53 | | 0.390212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | -0.023500 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.025457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022699
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= 0.544374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209346 5.696581
2 0.544374 14.813160
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.752194303530246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1517 % / 0.6028 %
||T1||/||T2|| : 11.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952031 |
| 1 1 | 2 2 | 23 | | -0.235666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020453 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021896 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019540 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8150 %
Double Excitation Contribution (+/-): 0.2362 % / 0.9488 %
||T1||/||T2|| : 9.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.593838 |
| 2 2 | 1 1 | 43 | | -0.500841 |
| 3 3 | 1 1 | 53 | | -0.500840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033110 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021772
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209587 5.703151
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209587 5.703150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.086981016967002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2560 %
Double Excitation Contribution (+/-): 0.1495 % / 0.5945 %
||T1||/||T2|| : 11.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.952033 |
| 1 1 | 2 2 | 23 | | -0.235778 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.020128 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | -0.021679 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.019389 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.019389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017251
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.543367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1768074803 4.8111762766
2 0.4745103895 12.9120845191
3 0.5403415479 14.7034414644
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.119760465182196
@@ 2 2 -459.822057555991194
@@ 2 3 -459.756226397550336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7759 %
Double Excitation Contribution : 11.2241 %
||T1||/||T2|| : 2.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.920738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241133 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9574 %
Double Excitation Contribution : 9.0426 %
||T1||/||T2|| : 3.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.905550 |
| 1 2 | 3 1 | 23 | | -0.209191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065776 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.180707 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061296 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9762 %
Double Excitation Contribution : 7.0238 %
||T1||/||T2|| : 3.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.201371 |
| 1 2 | 3 1 | 23 | | 0.936052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.139945 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.085857 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053005
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= 0.540342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176818 4.811455
2 0.474509 12.912051
3 0.540347 14.703599
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.756220620061754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7764 %
Double Excitation Contribution : 11.2236 %
||T1||/||T2|| : 2.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.920744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.241123 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9573 %
Double Excitation Contribution : 9.0427 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.905557 |
| 1 2 | 3 1 | 23 | | -0.209178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065780 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.180705 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061296 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9783 %
Double Excitation Contribution : 7.0217 %
||T1||/||T2|| : 3.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.201366 |
| 1 2 | 3 1 | 23 | | 0.936065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.139912 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.085845 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192851
Printed all double excitations greater than 0.052997
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= 0.474509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177057 4.817964
2 0.474606 12.914698
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.821961523989955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8614 %
Double Excitation Contribution : 11.1386 %
||T1||/||T2|| : 2.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.921233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.239798 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.083008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188533
Printed all double excitations greater than 0.066749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0423 %
Double Excitation Contribution : 8.9577 %
||T1||/||T2|| : 3.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.906075 |
| 1 2 | 3 1 | 23 | | -0.209237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.065702 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.179192 |
| 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.061081 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.085107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059859
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178032 4.844500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178029 4.844428
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.118538478187020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1695 %
Double Excitation Contribution : 10.8305 %
||T1||/||T2|| : 2.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.922999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.234977 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | 0.082016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188859
Printed all double excitations greater than 0.065820
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.527461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619339833 4.4064478369
2 0.4592000493 12.4954689714
3 0.5215174124 14.1912106810
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.134633962121541
@@ 2 2 -459.837367896119360
@@ 2 3 -459.775050533044009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.1885 % / 2.3162 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105823 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1284 %
Double Excitation Contribution (+/-): 0.5608 % / 2.3108 %
||T1||/||T2|| : 5.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.894627 |
| 1 2 | 3 1 | 23 | | -0.330360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.056249 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055144 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.092851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3405 %
Double Excitation Contribution (+/-): 0.2915 % / 9.3680 %
||T1||/||T2|| : 3.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.364386 |
| 1 2 | 3 1 | 23 | | 0.841966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.276689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
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= 0.521517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161940 4.406618
2 0.459188 12.495136
3 0.521557 14.192276
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.775011379125488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4962 %
Double Excitation Contribution (+/-): 0.1885 % / 2.3153 %
||T1||/||T2|| : 6.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105781 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1286 %
Double Excitation Contribution (+/-): 0.5607 % / 2.3107 %
||T1||/||T2|| : 5.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.894660 |
| 1 2 | 3 1 | 23 | | -0.330283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.056264 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055138 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.092842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3493 %
Double Excitation Contribution (+/-): 0.2913 % / 9.3593 %
||T1||/||T2|| : 3.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.364347 |
| 1 2 | 3 1 | 23 | | 0.842044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.276543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062131
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= 0.459188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162119 4.411480
2 0.459290 12.497929
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= 0.459290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162119 4.411480
2 0.459291 12.497936
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 -459.837277230572568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5152 %
Double Excitation Contribution (+/-): 0.1874 % / 2.2973 %
||T1||/||T2|| : 6.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.105171 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.041141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.5505 % / 2.2758 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.895005 |
| 1 2 | 3 1 | 23 | | -0.330227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.055229 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.054425 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.091988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162857 4.431569
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162857 4.431563
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.133711008916180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5870 %
Double Excitation Contribution (+/-): 0.1836 % / 2.2294 %
||T1||/||T2|| : 6.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.960268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.102836 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | -0.040626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031067
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
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= 0.543367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1768074803 4.8111762766
2 0.4745103895 12.9120845191
3 0.5403415479 14.7034414644
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.119760465182196
@@ 3 2 -459.822057555991194
@@ 3 3 -459.756226397550392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7759 %
Double Excitation Contribution : 11.2241 %
||T1||/||T2|| : 2.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.920738 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241133 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9574 %
Double Excitation Contribution : 9.0426 %
||T1||/||T2|| : 3.1716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.905550 |
| 1 3 | 3 1 | 27 | | -0.209191 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065776 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.180707 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061296 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9762 %
Double Excitation Contribution : 7.0238 %
||T1||/||T2|| : 3.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.201371 |
| 1 3 | 3 1 | 27 | | 0.936052 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.139945 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057153 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.085857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192848
Printed all double excitations greater than 0.053005
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= 0.540342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176818 4.811455
2 0.474509 12.912051
3 0.540347 14.703599
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.756220620061754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7764 %
Double Excitation Contribution : 11.2236 %
||T1||/||T2|| : 2.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.920744 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.241123 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.188442
Printed all double excitations greater than 0.067003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9573 %
Double Excitation Contribution : 9.0427 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.905557 |
| 1 3 | 3 1 | 27 | | -0.209178 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065780 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.180705 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061296 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9783 %
Double Excitation Contribution : 7.0217 %
||T1||/||T2|| : 3.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.201366 |
| 1 3 | 3 1 | 27 | | 0.936065 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.139912 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.057143 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.085845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192851
Printed all double excitations greater than 0.052997
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= 0.474509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177057 4.817964
2 0.474606 12.914698
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.821961523989955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8614 %
Double Excitation Contribution : 11.1386 %
||T1||/||T2|| : 2.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.921233 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.239798 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.083008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.188533
Printed all double excitations greater than 0.066749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0423 %
Double Excitation Contribution : 8.9577 %
||T1||/||T2|| : 3.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.906075 |
| 1 3 | 3 1 | 27 | | -0.209237 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.065702 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.179192 |
| 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.061081 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.085107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059859
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178032 4.844500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178029 4.844428
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.118538478187020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1695 %
Double Excitation Contribution : 10.8305 %
||T1||/||T2|| : 2.8693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.922999 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.234977 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | 0.082016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.188859
Printed all double excitations greater than 0.065820
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
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= 0.527461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619339833 4.4064478369
2 0.4592000493 12.4954689714
3 0.5215174124 14.1912106810
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.134633962121541
@@ 3 2 -459.837367896119360
@@ 3 3 -459.775050533044009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.1885 % / 2.3162 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959623 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105823 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1284 %
Double Excitation Contribution (+/-): 0.5608 % / 2.3108 %
||T1||/||T2|| : 5.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.894627 |
| 1 3 | 3 1 | 27 | | -0.330360 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.056249 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055144 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.092851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3405 %
Double Excitation Contribution (+/-): 0.2915 % / 9.3680 %
||T1||/||T2|| : 3.0582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.364386 |
| 1 3 | 3 1 | 27 | | 0.841966 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.276689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.190095
Printed all double excitations greater than 0.062160
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= 0.521517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161940 4.406618
2 0.459188 12.495136
3 0.521557 14.192276
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.775011379125488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4962 %
Double Excitation Contribution (+/-): 0.1885 % / 2.3153 %
||T1||/||T2|| : 6.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959631 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105781 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.031647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1286 %
Double Excitation Contribution (+/-): 0.5607 % / 2.3107 %
||T1||/||T2|| : 5.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.894660 |
| 1 3 | 3 1 | 27 | | -0.330283 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.056264 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055138 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.092842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3493 %
Double Excitation Contribution (+/-): 0.2913 % / 9.3593 %
||T1||/||T2|| : 3.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.364347 |
| 1 3 | 3 1 | 27 | | 0.842044 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.276543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190105
Printed all double excitations greater than 0.062131
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= 0.459188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162119 4.411480
2 0.459290 12.497929
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= 0.459290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162119 4.411480
2 0.459291 12.497936
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 -459.837277230572568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5152 %
Double Excitation Contribution (+/-): 0.1874 % / 2.2973 %
||T1||/||T2|| : 6.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959767 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.105171 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.041141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.5505 % / 2.2758 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.895005 |
| 1 3 | 3 1 | 27 | | -0.330227 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.055229 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.054425 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.091988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162857 4.431569
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162857 4.431563
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.133711008916180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5870 %
Double Excitation Contribution (+/-): 0.1836 % / 2.2294 %
||T1||/||T2|| : 6.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.960268 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.102836 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | -0.040626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031067
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
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= 0.646022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5571729794 15.1614480150
2 0.5912627848 16.0890788052
3 0.5919054152 16.1065656702
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.739394966002124
@@ 4 2 -459.705305160684361
@@ 4 3 -459.704662530200494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9381 %
Double Excitation Contribution : 98.0619 %
||T1||/||T2|| : 0.1406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.084367 |
| 2 3 | 2 1 | 20 | | 0.048587 |
| 3 2 | 1 1 | 9 | | -0.084367 |
| 3 2 | 2 1 | 10 | | 0.048587 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.922967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.027843
Printed all double excitations greater than 0.198052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5541 %
Double Excitation Contribution : 6.4459 %
||T1||/||T2|| : 3.8097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.672714 |
| 3 2 | 1 1 | 9 | | 0.672714 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.094228 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057790 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059674 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059674 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6055 %
Double Excitation Contribution : 5.3945 %
||T1||/||T2|| : 4.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.672833 |
| 3 2 | 1 1 | 9 | | -0.672833 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.059267 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046452
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= 0.591905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560140 15.242186
2 0.591360 16.091724
3 0.591950 16.107782
Converged root to diff. -0.000045 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.704617845694884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2681 %
Double Excitation Contribution : 97.7319 %
||T1||/||T2|| : 0.1523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.093264 |
| 2 3 | 2 1 | 20 | | 0.049169 |
| 3 2 | 1 1 | 9 | | -0.093264 |
| 3 2 | 2 1 | 10 | | 0.049169 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.920380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.030120
Printed all double excitations greater than 0.197719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4067 %
Double Excitation Contribution : 6.5933 %
||T1||/||T2|| : 3.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.672035 |
| 3 2 | 1 1 | 9 | | 0.672035 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.102387 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057610 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059401 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059401 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193294
Printed all double excitations greater than 0.051355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6295 %
Double Excitation Contribution : 5.3705 %
||T1||/||T2|| : 4.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.672919 |
| 3 2 | 1 1 | 9 | | -0.672919 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.058951 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.058951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046349
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= 0.591360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560169 15.242974
2 0.591361 16.091744
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.705207229647385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2712 %
Double Excitation Contribution : 97.7288 %
||T1||/||T2|| : 0.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.093357 |
| 2 3 | 2 1 | 20 | | 0.049153 |
| 3 2 | 1 1 | 9 | | -0.093357 |
| 3 2 | 2 1 | 10 | | 0.049153 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.920364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.030141
Printed all double excitations greater than 0.197716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4048 %
Double Excitation Contribution : 6.5952 %
||T1||/||T2|| : 3.7633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.672027 |
| 3 2 | 1 1 | 9 | | 0.672027 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.102475 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057609 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.059401 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.059401 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193292
Printed all double excitations greater than 0.051362
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561792 15.287135
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561709 15.284879
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.734858949781426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4925 %
Double Excitation Contribution : 97.5075 %
||T1||/||T2|| : 0.1599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.098899 |
| 2 3 | 2 1 | 20 | | 0.049494 |
| 3 2 | 1 1 | 9 | | -0.098899 |
| 3 2 | 2 1 | 10 | | 0.049494 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.918729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.031576
Printed all double excitations greater than 0.197492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
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= 0.614945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5072564387 13.8031498469
2 0.5722043633 15.5704727766
3 0.5941882037 16.1686835039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.789311506726904
@@ 4 2 -459.724363582136846
@@ 4 3 -459.702379741744551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8091 %
Double Excitation Contribution (+/-): 0.2920 % / 97.8989 %
||T1||/||T2|| : 0.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.069642 |
| 2 3 | 2 1 | 20 | | 0.061069 |
| 3 2 | 1 1 | 9 | | 0.069642 |
| 3 2 | 2 1 | 10 | | -0.061069 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.923545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.026900
Printed all double excitations greater than 0.198183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6327 %
Double Excitation Contribution (+/-): 0.2462 % / 1.1211 %
||T1||/||T2|| : 8.4933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685388 |
| 3 2 | 1 1 | 9 | | 0.685388 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030309 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3115 %
Double Excitation Contribution (+/-): 0.2797 % / 1.4087 %
||T1||/||T2|| : 7.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687410 |
| 3 2 | 1 1 | 9 | | -0.687410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028208 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.030800 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030800 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025988
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= 0.594188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508430 13.835096
2 0.572218 15.570835
3 0.594210 16.169266
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.702358329031881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8584 %
Double Excitation Contribution (+/-): 0.2932 % / 97.8484 %
||T1||/||T2|| : 0.1376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.071076 |
| 2 3 | 2 1 | 20 | | 0.061406 |
| 3 2 | 1 1 | 9 | | 0.071076 |
| 3 2 | 2 1 | 10 | | -0.061406 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.922938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.027265
Printed all double excitations greater than 0.198133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6346 %
Double Excitation Contribution (+/-): 0.2457 % / 1.1196 %
||T1||/||T2|| : 8.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685394 |
| 3 2 | 1 1 | 9 | | 0.685394 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030272 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3134 %
Double Excitation Contribution (+/-): 0.2792 % / 1.4074 %
||T1||/||T2|| : 7.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687406 |
| 3 2 | 1 1 | 9 | | -0.687406 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028180 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.030762 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030762 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025974
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= 0.572218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509644 13.868105
2 0.572238 15.571385
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.724330056359008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9147 %
Double Excitation Contribution (+/-): 0.2942 % / 97.7910 %
||T1||/||T2|| : 0.1397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.072491 |
| 2 3 | 2 1 | 20 | | 0.062008 |
| 3 2 | 1 1 | 9 | | 0.072491 |
| 3 2 | 2 1 | 10 | | -0.062008 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.922306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.027675
Printed all double excitations greater than 0.198076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.2451 % / 1.1175 %
||T1||/||T2|| : 8.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.685402 |
| 3 2 | 1 1 | 9 | | 0.685402 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.030211 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.030211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023346
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512933 13.957608
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512767 13.953091
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512775 13.953315
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.783793021141207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0751 %
Double Excitation Contribution (+/-): 0.2970 % / 97.6280 %
||T1||/||T2|| : 0.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.076822 |
| 2 3 | 2 1 | 20 | | 0.063150 |
| 3 2 | 1 1 | 9 | | 0.076822 |
| 3 2 | 2 1 | 10 | | -0.063150 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.920593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.028810
Printed all double excitations greater than 0.197914
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0569675039
Total MP2 energy: -460.2656072374
Total CC2 energy: -460.2666497725
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3674071 | 9.99766 | 80636.537 | 97.07 |
| ^1A1 | 2 | 0.5983210 | 16.28114 | 131316.279 | 97.45 |
| ^1A1 | 3 | 0.5983711 | 16.28251 | 131327.280 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2086626 | 5.67800 | 45796.142 | 99.52 |
| ^3A1 | 2 | 0.5475825 | 14.90048 | 120180.456 | 99.29 |
| ^3A1 | 3 | 0.5491099 | 14.94204 | 120515.699 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1913341 | 5.20647 | 41992.979 | 95.52 |
| ^1B1 | 2 | 0.4806670 | 13.07962 | 105494.221 | 95.33 |
| ^1B1 | 3 | 0.5471109 | 14.88765 | 120076.973 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1709847 | 4.65273 | 37526.812 | 98.90 |
| ^3B1 | 2 | 0.4645351 | 12.64064 | 101953.670 | 98.61 |
| ^3B1 | 3 | 0.5299746 | 14.42134 | 116315.973 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1913341 | 5.20647 | 41992.979 | 95.52 |
| ^1B2 | 2 | 0.4806670 | 13.07962 | 105494.221 | 95.33 |
| ^1B2 | 3 | 0.5471109 | 14.88765 | 120076.973 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1709847 | 4.65273 | 37526.812 | 98.90 |
| ^3B2 | 2 | 0.4645351 | 12.64064 | 101953.670 | 98.61 |
| ^3B2 | 3 | 0.5299746 | 14.42134 | 116315.973 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5983205 | 16.28113 | 131316.169 | 97.04 |
| ^1A2 | 2 | 0.5999627 | 16.32582 | 131676.595 | 97.15 |
| ^1A2 | 3 | 0.6536625 | 17.78706 | 143462.326 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5776378 | 15.71832 | 126776.847 | 99.19 |
| ^3A2 | 2 | 0.6020084 | 16.38148 | 132125.578 | 99.06 |
| ^3A2 | 3 | 0.6265575 | 17.04950 | 137513.465 | 99.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8992426741
2 ^1A1 -459.6683287749
3 ^1A1 -459.6682786521
1 ^3A1 -460.0579871926
2 ^3A1 -459.7190673213
3 ^3A1 -459.7175398388
1 ^1B1 -460.0753156788
2 ^1B1 -459.7859827319
3 ^1B1 -459.7195388235
1 ^3B1 -460.0956650353
2 ^3B1 -459.8021146653
3 ^3B1 -459.7366751985
1 ^1B2 -460.0753156788
2 ^1B2 -459.7859827319
3 ^1B2 -459.7195388235
1 ^3B2 -460.0956650353
2 ^3B2 -459.8021146653
3 ^3B2 -459.7366751985
1 ^1A2 -459.6683292766
2 ^1A2 -459.6666870557
3 ^1A2 -459.6129873144
1 ^3A2 -459.6890119482
2 ^3A2 -459.6646413403
3 ^3A2 -459.6400923169
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.2666497725
Total CCSD energy: -460.2875774094
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3652162 | 9.93804 | 80155.693 | 94.74 |
| ^1A1 | 2 | 0.5887533 | 16.02079 | 129216.421 | 81.48 |
| ^1A1 | 3 | 0.5926553 | 16.12697 | 130072.798 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2084560 | 5.67238 | 45750.802 | 99.33 |
| ^3A1 | 2 | 0.5454888 | 14.84350 | 119720.949 | 99.05 |
| ^3A1 | 3 | 0.5470738 | 14.88664 | 120068.830 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1837278 | 4.99949 | 40323.587 | 91.26 |
| ^1B1 | 2 | 0.4785438 | 13.02184 | 105028.234 | 93.25 |
| ^1B1 | 3 | 0.5433669 | 14.78577 | 119255.256 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1667257 | 4.53684 | 36592.053 | 98.05 |
| ^3B1 | 2 | 0.4625678 | 12.58711 | 101521.889 | 98.13 |
| ^3B1 | 3 | 0.5274607 | 14.35294 | 115764.241 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1837278 | 4.99949 | 40323.587 | 91.26 |
| ^1B2 | 2 | 0.4785438 | 13.02184 | 105028.234 | 93.25 |
| ^1B2 | 3 | 0.5433669 | 14.78577 | 119255.256 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1667257 | 4.53684 | 36592.053 | 98.05 |
| ^3B2 | 2 | 0.4625678 | 12.58711 | 101521.889 | 98.13 |
| ^3B2 | 3 | 0.5274607 | 14.35294 | 115764.241 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5926553 | 16.12697 | 130072.812 | 95.29 |
| ^1A2 | 2 | 0.5938520 | 16.15953 | 130335.438 | 95.55 |
| ^1A2 | 3 | 0.6460221 | 17.57916 | 141785.471 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5737230 | 15.61180 | 125917.635 | 98.89 |
| ^3A2 | 2 | 0.5948016 | 16.18538 | 130543.864 | 98.10 |
| ^3A2 | 3 | 0.6149449 | 16.73350 | 134964.807 | 35.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9223611979
2 ^1A1 -459.6988240716
3 ^1A1 -459.6949221304
1 ^3A1 -460.0791214166
2 ^3A1 -459.7420886240
3 ^3A1 -459.7405035626
1 ^1B1 -460.1038496247
2 ^1B1 -459.8090335597
3 ^1B1 -459.7442104770
1 ^3B1 -460.1208517480
2 ^3B1 -459.8250096445
3 ^3B1 -459.7601167100
1 ^1B2 -460.1038496247
2 ^1B2 -459.8090335597
3 ^1B2 -459.7442104770
1 ^3B2 -460.1208517480
2 ^3B2 -459.8250096445
3 ^3B2 -459.7601167100
1 ^1A2 -459.6949220636
2 ^1A2 -459.6937254532
3 ^1A2 -459.6415552624
1 ^3A2 -459.7138544433
2 ^3A2 -459.6927757946
3 ^3A2 -459.6726324964
Total SCF energy: -460.0569675039
Total RSTAR energy: -460.2875774094
Total CC3 energy: -460.2965679454
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3611431 | 9.82720 | 79261.739 | 93.81 |
| ^1A1 | 2 | 0.5544780 | 15.08811 | 121693.853 | 42.59 |
| ^1A1 | 3 | 0.5617121 | 15.28496 | 123281.559 | 4.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2095869 | 5.70315 | 45999.013 | 99.26 |
| ^3A1 | 2 | 0.5443736 | 14.81316 | 119476.203 | 98.81 |
| ^3A1 | 3 | 0.5456410 | 14.84765 | 119754.358 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1780295 | 4.84443 | 39072.951 | 89.17 |
| ^1B1 | 2 | 0.4746064 | 12.91470 | 104164.068 | 91.04 |
| ^1B1 | 3 | 0.5403473 | 14.70360 | 118592.529 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1628569 | 4.43156 | 35742.966 | 97.59 |
| ^3B1 | 2 | 0.4592907 | 12.49794 | 100802.659 | 97.17 |
| ^3B1 | 3 | 0.5215566 | 14.19228 | 114468.434 | 90.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1780295 | 4.84443 | 39072.951 | 89.17 |
| ^1B2 | 2 | 0.4746064 | 12.91470 | 104164.068 | 91.04 |
| ^1B2 | 3 | 0.5403473 | 14.70360 | 118592.529 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1628569 | 4.43156 | 35742.966 | 97.59 |
| ^3B2 | 2 | 0.4592907 | 12.49794 | 100802.659 | 97.17 |
| ^3B2 | 3 | 0.5215566 | 14.19228 | 114468.434 | 90.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5617090 | 15.28488 | 123280.874 | 2.49 |
| ^1A2 | 2 | 0.5913607 | 16.09174 | 129788.674 | 93.40 |
| ^1A2 | 3 | 0.5919501 | 16.10778 | 129918.029 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5127749 | 13.95332 | 112541.086 | 2.08 |
| ^3A2 | 2 | 0.5722379 | 15.57139 | 125591.699 | 98.64 |
| ^3A2 | 3 | 0.5942096 | 16.16927 | 130413.935 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9354248870
2 ^1A1 -459.7420899471
3 ^1A1 -459.7348558280
1 ^3A1 -460.0869810170
2 ^3A1 -459.7521943035
3 ^3A1 -459.7509269396
1 ^1B1 -460.1185384782
2 ^1B1 -459.8219615240
3 ^1B1 -459.7562206201
1 ^3B1 -460.1337110089
2 ^3B1 -459.8372772306
3 ^3B1 -459.7750113791
1 ^1B2 -460.1185384782
2 ^1B2 -459.8219615240
3 ^1B2 -459.7562206201
1 ^3B2 -460.1337110089
2 ^3B2 -459.8372772306
3 ^3B2 -459.7750113791
1 ^1A2 -459.7348589498
2 ^1A2 -459.7052072296
3 ^1A2 -459.7046178457
1 ^3A2 -459.7837930211
2 ^3A2 -459.7243300564
3 ^3A2 -459.7023583290
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1308.382 361.722
Date and time (Linux) : Thu Jan 16 08:49:06 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 49 seconds
Total wall time used in DALTON: 6 minutes 2 seconds
Date and time (Linux) : Thu Jan 16 08:49:06 2020
Host name : nazare094.cluster
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