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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-28.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:24:51 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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
2 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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.02727119 Isotope 1
5 : 0.00000000 0.00000000 -1.77272881 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7727288069
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.302504 0.000000 1.000000 0.000000
IC 15.302504 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33025.90 MHz ( 1.101626 cm-1)
@ Nuclear repulsion energy : 16.071428571429 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.38179670 0.97043036 3.23700726
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383811 -7.698520 -1.682706 -0.799835 -0.414014
-0.206214
Huckel EWMO eigenvalues for symmetry : 2
-0.754423 -0.285477
Huckel EWMO eigenvalues for symmetry : 3
-0.754423 -0.285477
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:24:51 2019
Host name : nazare020.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.995178032 1.54D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.992713
@ MULPOP B 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.106034468 5.17D-01 -1.11D-01 5 1 1 0
Virial theorem: -V/T = 2.008962
@ MULPOP B 0.28; F -0.28;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.118479566 1.96D-01 -1.24D-02 5 1 1 0
Virial theorem: -V/T = 2.000856
@ MULPOP B 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.120982859 5.23D-02 -2.50D-03 5 1 1 0
Virial theorem: -V/T = 2.003301
@ MULPOP B 0.31; F -0.31;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.121409018 1.87D-02 -4.26D-04 5 1 1 0
Virial theorem: -V/T = 2.003078
@ MULPOP B 0.31; F -0.31;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.121481014 3.68D-03 -7.20D-05 5 1 1 0
Virial theorem: -V/T = 2.003069
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 7 -124.121483131 4.30D-04 -2.12D-06 5 1 1 0
Virial theorem: -V/T = 2.003089
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 8 -124.121483164 6.73D-05 -3.36D-08 5 1 1 0
Virial theorem: -V/T = 2.003086
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 9 -124.121483165 6.92D-06 -5.05D-10 5 1 1 0
Virial theorem: -V/T = 2.003087
@ MULPOP B 0.31; F -0.31;
-----------------------------------------------------------------------------
@ 10 -124.121483165 8.23D-07 -3.01D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.121483164658 8.23D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.32205583 -7.75899196 -1.59549165 -0.76170107 -0.43291605
0.16790586 0.20194151 0.43534061 0.53301634 0.66776027
0.78092169 1.01481474 1.13981801 1.69174550 1.80075305
1.97224186 2.00783506 2.45060358 2.58439838 2.67841305
3.12458092 3.65352045 4.26197222 5.17219083 5.98632606
2 B1 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028
1.15892288 1.83468390 1.89085468 2.11957116 2.42560737
3.07693233 4.11369658 7.37589000 7.53035058 9.09087392
9.25283741
3 B2 -0.66752299 0.06062113 0.29520700 0.62811738 1.00970028
1.15892288 1.83468390 1.89085468 2.11957116 2.42560737
3.07693233 4.11369658 7.37589000 7.53035058 9.09087392
9.25283741
4 A2 0.53301634 1.80075305 2.00783506 2.45060358 7.41196164
8.89245881
E(LUMO) : 0.06062113 au (symmetry 2)
- E(HOMO) : -0.43291605 au (symmetry 1)
------------------------------------------
gap : 0.49353718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.390 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.121483164658
@ Nuclear repulsion: 16.071428571429
@ Electronic energy: -140.192911736086
@ Final gradient norm: 0.000000823317
Date and time (Linux) : Wed Oct 9 16:24:51 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0003 0.9981 -0.0130 0.0158 -0.0059 0.0001 -0.0036
2 B :s 0.0010 -0.0076 0.1138 -0.4450 -0.8353 0.0466 0.4090
3 B :s 0.0000 0.0028 -0.0035 -0.0117 -0.0012 -0.4458 1.0105
4 B :s -0.0003 -0.0017 -0.0262 0.1569 -0.1013 2.2141 -4.2337
5 B :pz -0.0006 0.0108 0.1376 -0.3081 0.4985 0.5429 0.0596
6 B :pz 0.0023 -0.0089 -0.0424 0.0853 -0.0381 -0.6121 -0.4944
7 B :pz 0.0005 -0.0034 -0.0425 0.1255 -0.0933 0.9787 0.6677
8 B :dxx 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436
9 B :dyy 0.0000 0.0004 -0.0050 0.0063 -0.0064 -0.0554 0.1436
10 B :dzz 0.0000 0.0010 0.0119 -0.0234 0.0140 -0.0665 0.1202
11 B :dxx 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612
12 B :dyy 0.0000 0.0015 -0.0064 -0.0007 -0.0020 -0.3281 0.7612
13 B :dzz 0.0006 0.0009 0.0043 -0.0120 0.0171 -0.3356 0.7813
14 B :fxxz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365
15 B :fyyz -0.0001 0.0001 -0.0008 0.0003 -0.0013 0.0469 0.0365
16 B :fzzz -0.0001 0.0001 0.0046 -0.0072 0.0011 0.0469 0.0294
17 F :s 0.9948 0.0003 -0.0064 0.0020 0.0018 -0.0120 -0.0001
18 F :s -0.0180 0.0021 0.9368 0.1988 0.0747 -0.2695 -0.0399
19 F :s 0.0065 -0.0006 0.0035 -0.0019 -0.0011 0.0982 0.0168
20 F :s -0.0016 0.0019 -0.0265 0.1001 0.0242 -0.8403 -0.1971
21 F :pz -0.0017 -0.0014 -0.0561 0.8110 -0.3052 0.0919 0.1525
22 F :pz 0.0005 0.0010 -0.0126 -0.0027 0.0022 0.0559 -0.0728
23 F :pz 0.0016 -0.0005 0.0130 -0.0232 -0.0217 0.0133 0.0806
26 F :dzz 0.0014 -0.0000 0.0019 -0.0031 0.0004 0.0102 0.0007
27 F :dxx 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083
28 F :dyy 0.0028 -0.0002 0.0025 0.0002 -0.0019 0.0787 0.0083
29 F :dzz 0.0027 -0.0005 0.0076 -0.0144 0.0019 0.0648 0.0249
Orbital 8 9 10 11 12 13 14
1 B :s 0.0158 0.0000 0.2733 -0.4166 0.1155 -0.0296 -0.0962
2 B :s -0.2153 0.0000 1.4207 -2.5351 0.2710 -0.1273 -0.4809
3 B :s -0.2676 0.0000 0.1719 1.5597 0.3033 -0.1813 -1.2390
4 B :s 1.1539 -0.0000 -0.8283 -3.3717 -1.3506 -0.1906 1.6219
5 B :pz -0.5446 -0.0000 0.5510 -0.0226 0.2227 -3.3926 3.7760
6 B :pz -1.0872 0.0000 1.2946 1.1264 -0.5905 4.5704 -8.2357
7 B :pz 1.2518 0.0000 -0.2320 0.0809 -0.5157 0.0899 -1.2036
8 B :dxx -0.0402 0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469
9 B :dyy -0.0402 -0.0243 0.0332 0.2136 0.0029 0.0021 -0.1469
10 B :dzz -0.0169 -0.0000 0.0256 0.2248 0.1290 -0.0782 -0.2048
11 B :dxx -0.3410 -0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560
12 B :dyy -0.3410 0.5118 -0.2363 1.2773 0.4405 -0.0550 -0.4560
13 B :dzz 0.2078 0.0000 1.0247 1.8667 -0.2878 -0.2053 -1.8902
14 B :fxxz 0.0562 -0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448
15 B :fyyz 0.0562 0.0077 -0.0408 -0.0488 0.0577 -0.3276 0.2448
16 B :fzzz 0.1091 -0.0000 0.0246 -0.0028 0.0942 -0.3662 0.3700
17 F :s 0.0157 0.0000 0.0672 0.0445 0.0289 -0.0288 -0.2701
18 F :s 0.1700 0.0000 -0.0955 0.0618 0.0366 -0.3488 -1.1823
19 F :s 0.1054 -0.0000 -0.0794 0.0414 -0.2169 -0.6709 -0.9246
20 F :s -1.0102 -0.0000 -1.7065 -1.6710 1.4315 3.6184 9.0435
21 F :pz -0.4844 0.0000 0.1304 -0.0480 -0.2996 -0.1661 -0.0078
22 F :pz 0.0809 -0.0000 -0.2135 -0.0246 -1.1056 0.1627 0.5674
23 F :pz 0.0480 0.0000 1.4260 0.7843 1.4351 -0.4736 -2.9347
24 F :dxx 0.0090 -0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512
25 F :dyy 0.0090 0.0017 -0.0192 -0.0012 -0.0260 -0.0560 -0.0512
26 F :dzz 0.0078 -0.0000 -0.0047 0.0012 -0.0161 -0.0644 -0.0641
27 F :dxx 0.0934 -0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290
28 F :dyy 0.0934 0.0083 -0.0276 0.0600 -0.1512 -0.4797 -0.7290
29 F :dzz 0.0437 0.0000 -0.0655 0.0033 -0.1612 -0.5355 -0.7941
30 F :fxxz -0.0052 0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220
31 F :fyyz -0.0052 -0.0003 0.0142 -0.0027 0.0717 -0.0142 -0.0220
32 F :fzzz -0.0041 0.0000 0.0158 0.0017 0.0748 -0.0137 -0.0268
Orbital 15
8 B :dxx -0.0606
9 B :dyy 0.0606
11 B :dxx 0.0658
12 B :dyy -0.0658
14 B :fxxz -0.4281
15 B :fyyz 0.4281
27 F :dxx -0.1863
28 F :dyy 0.1863
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284
2 B :px 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962
3 B :px 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489
4 B :dxz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169
5 B :dxz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965
6 B :fxxx -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
7 B :fxyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
8 B :fxzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445
9 F :px -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032
10 F :px -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174
11 F :px -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048
12 F :dxz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093
13 F :dxz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670
14 F :fxxx 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
15 F :fxyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
16 F :fxzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019
Orbital 8 9 10 11
1 B :px -0.0000 0.2119 -0.3333 -0.3236
2 B :px -0.0000 -0.0516 5.5251 0.2156
3 B :px -0.0000 -0.1885 -0.6114 0.2272
4 B :dxz 0.0000 0.9039 -0.0153 0.3662
5 B :dxz -0.0000 -0.7340 0.1296 0.4452
6 B :fxxx -0.2041 0.0827 -0.8709 -0.0538
7 B :fxyy 0.6123 0.0827 -0.8709 -0.0538
8 B :fxzz 0.0000 -0.5117 -0.7370 0.5960
9 F :px 0.0000 -0.0419 0.0326 -0.3769
10 F :px -0.0000 0.2043 -0.0011 0.6003
11 F :px 0.0000 0.4393 -0.2086 -0.7122
12 F :dxz 0.0000 0.0175 0.0037 0.0010
13 F :dxz -0.0000 0.0375 0.0573 1.1707
14 F :fxxx -0.0009 -0.0197 0.0001 -0.0457
15 F :fxyy 0.0028 -0.0197 0.0001 -0.0457
16 F :fxzz -0.0000 -0.0009 0.0013 -0.0332
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1626 -0.7725 -0.2508 -0.1386 -0.0185 -4.6480 -0.1284
2 B :py 0.0313 0.2804 -1.8027 0.0924 -0.1638 7.0516 -0.0962
3 B :py 0.0225 -0.4899 1.4003 -0.0883 -0.3856 0.6424 0.0489
4 B :dyz -0.0209 -0.0002 -0.0150 0.0524 -0.0517 -0.0205 0.7169
5 B :dyz -0.0278 0.0093 0.0265 -1.1874 -0.6173 0.1410 -0.4965
6 B :fxxy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
7 B :fyyy -0.0001 -0.0216 0.1158 -0.0093 0.0108 -0.4846 -0.0699
8 B :fyzz -0.0114 -0.0186 0.1206 -0.0212 -0.0672 -0.5071 0.3445
9 F :py -0.9282 0.2744 0.0456 0.2717 -0.2233 -0.0307 -0.3032
10 F :py -0.0044 -0.0562 0.0316 0.1356 -1.3597 0.0454 0.0174
11 F :py -0.0225 0.1153 -0.0233 0.2333 1.9188 -0.2063 0.3048
12 F :dyz 0.0025 0.0019 0.0026 0.0103 0.0110 -0.0012 -0.0093
13 F :dyz 0.0162 0.0067 0.0180 -0.0138 0.0303 -0.0118 -0.3670
14 F :fxxy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
15 F :fyyy 0.0002 0.0043 -0.0018 -0.0103 0.0927 -0.0035 -0.0043
16 F :fyzz -0.0017 0.0041 -0.0043 -0.0092 0.0938 -0.0024 -0.0019
Orbital 8 9 10 11
1 B :py 0.0000 0.2119 -0.3333 -0.3236
2 B :py -0.0000 -0.0516 5.5251 0.2156
3 B :py -0.0000 -0.1885 -0.6114 0.2272
4 B :dyz 0.0000 0.9039 -0.0153 0.3662
5 B :dyz -0.0000 -0.7340 0.1296 0.4452
6 B :fxxy 0.6123 0.0827 -0.8709 -0.0538
7 B :fyyy -0.2041 0.0827 -0.8709 -0.0538
8 B :fyzz 0.0000 -0.5117 -0.7370 0.5960
9 F :py 0.0000 -0.0419 0.0326 -0.3769
10 F :py -0.0000 0.2043 -0.0011 0.6003
11 F :py 0.0000 0.4393 -0.2086 -0.7122
12 F :dyz 0.0000 0.0175 0.0037 0.0010
13 F :dyz -0.0000 0.0375 0.0573 1.1707
14 F :fxxy 0.0028 -0.0197 0.0001 -0.0457
15 F :fyyy -0.0009 -0.0197 0.0001 -0.0457
16 F :fyzz -0.0000 -0.0009 0.0013 -0.0332
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0486 -0.1213 -1.1911 0.0211 0.0247 -0.0024
2 B :dxy -1.0236 0.1315 0.6093 -0.1360 0.0150 0.0519
3 B :fxyz -0.0154 -0.8562 0.0812 -0.5439 0.1024 0.0824
4 F :dxy -0.0033 0.0043 0.0009 -0.0065 -0.0484 1.1626
5 F :dxy -0.0166 -0.3725 0.0358 0.9596 0.0022 -0.6028
6 F :fxyz 0.0006 0.0098 0.0063 0.0051 1.0035 0.0502
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:24:51 2019
Host name : nazare020.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 -26.3221
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7590
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4534785459215840
Iter. 1: Coupled cluster CC2 energy : -124.4530711929313611
Iter. 2: Coupled cluster CC2 energy : -124.4586596940053767
Iter. 3: Coupled cluster CC2 energy : -124.4613471654300980
Iter. 4: Coupled cluster CC2 energy : -124.4614213064108554
Iter. 5: Coupled cluster CC2 energy : -124.4614300145739492
Iter. 6: Coupled cluster CC2 energy : -124.4614607978152350
Iter. 7: Coupled cluster CC2 energy : -124.4614643826705418
Iter. 8: Coupled cluster CC2 energy : -124.4614624429867291
Iter. 9: Coupled cluster CC2 energy : -124.4614623755971934
Iter. 10: Coupled cluster CC2 energy : -124.4614624175718944
Iter. 11: Coupled cluster CC2 energy : -124.4614623919435132
Iter. 12: Coupled cluster CC2 energy : -124.4614623897174539
CC2 energy converged to within 0.10D-07 is -124.461462389717
Final 2-norm of the CC vector function: 2.31971971D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total MP2 energy: -124.4534785459
Total CC2 energy: -124.4614623897
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3308221675 9.0021291060
2 0.3380680963 9.1993008579
3 0.3811243680 10.3709216087
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.130640222181626
@@ 1 2 -124.123394293405013
@@ 1 3 -124.080338021743032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9540 %
Double Excitation Contribution : 7.0460 %
||T1||/||T2|| : 3.6321
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 | 82 | | -0.654992 |
| 3 3 | 1 1 | 97 | | 0.654979 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | 0.055471 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | -0.055470 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.090043 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.090040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5445 %
Double Excitation Contribution : 7.4555 %
||T1||/||T2|| : 3.5232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.506634 |
| 2 2 | 1 1 | 82 | | 0.539189 |
| 3 3 | 1 1 | 97 | | 0.539278 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.075805 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.127104 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.075817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.192400
Printed all double excitations greater than 0.054610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3693 %
Double Excitation Contribution : 5.6307 %
||T1||/||T2|| : 4.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.684501 |
| 1 1 | 2 3 | 56 | | 0.349056 |
| 2 2 | 1 1 | 82 | | 0.393045 |
| 3 3 | 1 1 | 97 | | 0.393068 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.058008 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097270 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.058010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194288
Printed all double excitations greater than 0.047458
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012129428 8.1964211159
2 0.3158175863 8.5938336818
3 0.3245945601 8.8326672863
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160249446904402
@@ 1 2 -124.145644803389018
@@ 1 3 -124.136867829654776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2624 %
Double Excitation Contribution (+/-): 0.2483 % / 0.4893 %
||T1||/||T2|| : 11.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.866985 |
| 1 1 | 3 3 | 57 | | -0.403688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.019735 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.017363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5816 %
Double Excitation Contribution (+/-): 1.2146 % / 1.2039 %
||T1||/||T2|| : 6.3521
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 | 82 | | 0.652918 |
| 3 3 | 1 1 | 97 | | 0.653129 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.066270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3155 %
Double Excitation Contribution (+/-): 0.7681 % / 1.9164 %
||T1||/||T2|| : 6.0209
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 | 82 | | -0.669179 |
| 3 3 | 1 1 | 97 | | 0.668733 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.076148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032769
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243265285 6.1042353548
2 0.4461317967 12.1398637288
3 0.4582743575 12.4702796142
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.237135861242820
@@ 2 2 -124.015330592996833
@@ 2 3 -124.003188032266564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6827 %
Double Excitation Contribution : 3.3173 %
||T1||/||T2|| : 5.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.936889 |
| 2 1 | 2 3 | 32 | | 0.229714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.046619 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.046013 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052356 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.044797 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.036871 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.040091 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6656 %
Double Excitation Contribution : 6.3344 %
||T1||/||T2|| : 3.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.718235 |
| 2 1 | 2 2 | 17 | | 0.214848 |
| 2 1 | 1 3 | 31 | | 0.271290 |
| 2 1 | 2 3 | 32 | | -0.528836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.065903 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050807 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.071547 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.055225 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061527 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.062489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0957 %
Double Excitation Contribution : 4.9043 %
||T1||/||T2|| : 4.4035
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 | 46 | | 0.464965 |
| 2 1 | 1 2 | 16 | | 0.443968 |
| 2 1 | 2 3 | 32 | | 0.704135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.049453 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077375 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.058507 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.047775 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.048324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1148126048 3.1242099025
2 0.4128659495 11.2346539777
3 0.4444556682 12.0942539526
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.346649784874259
@@ 2 2 -124.048596440266508
@@ 2 3 -124.017006721483114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6505 %
Double Excitation Contribution (+/-): 0.0816 % / 0.2679 %
||T1||/||T2|| : 16.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929091 |
| 2 1 | 2 3 | 32 | | 0.354083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.011925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7510 %
Double Excitation Contribution (+/-): 0.6824 % / 1.5665 %
||T1||/||T2|| : 6.5928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.876607 |
| 2 1 | 2 2 | 17 | | 0.276044 |
| 2 1 | 2 3 | 32 | | 0.300707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043915 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.033143 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040914 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.2342 % / 0.7479 %
||T1||/||T2|| : 10.0414
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 | 46 | | 0.279768 |
| 2 1 | 1 2 | 16 | | -0.258957 |
| 2 1 | 1 3 | 31 | | -0.313928 |
| 2 1 | 2 3 | 32 | | 0.848582 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243265285 6.1042353548
2 0.4461317967 12.1398637288
3 0.4582743575 12.4702796142
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.237135861242820
@@ 3 2 -124.015330592996833
@@ 3 3 -124.003188032266578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6827 %
Double Excitation Contribution : 3.3173 %
||T1||/||T2|| : 5.3986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.936889 |
| 3 1 | 2 3 | 32 | | 0.229714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.040091 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.046013 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052356 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.044797 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.046619 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.036871 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6656 %
Double Excitation Contribution : 6.3344 %
||T1||/||T2|| : 3.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.718235 |
| 3 1 | 2 2 | 17 | | 0.214848 |
| 3 1 | 1 3 | 31 | | 0.271290 |
| 3 1 | 2 3 | 32 | | -0.528836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061527 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050807 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.071547 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.065903 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.055225 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.062489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193562
Printed all double excitations greater than 0.050336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0957 %
Double Excitation Contribution : 4.9043 %
||T1||/||T2|| : 4.4035
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 | 52 | | 0.464965 |
| 3 1 | 1 2 | 16 | | 0.443968 |
| 3 1 | 2 3 | 32 | | 0.704135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.048324 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.077375 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.049453 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.047775 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.058507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195034
Printed all double excitations greater than 0.044291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1148126048 3.1242099025
2 0.4128659495 11.2346539777
3 0.4444556682 12.0942539526
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.346649784874273
@@ 3 2 -124.048596440266508
@@ 3 3 -124.017006721483114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6505 %
Double Excitation Contribution (+/-): 0.0816 % / 0.2679 %
||T1||/||T2|| : 16.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929091 |
| 3 1 | 2 3 | 32 | | 0.354083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.011925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7510 %
Double Excitation Contribution (+/-): 0.6824 % / 1.5665 %
||T1||/||T2|| : 6.5928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.876607 |
| 3 1 | 2 2 | 17 | | 0.276044 |
| 3 1 | 2 3 | 32 | | 0.300707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044242 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043915 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.033143 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0180 %
Double Excitation Contribution (+/-): 0.2342 % / 0.7479 %
||T1||/||T2|| : 10.0414
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 | 52 | | 0.279768 |
| 3 1 | 1 2 | 16 | | -0.258957 |
| 3 1 | 1 3 | 31 | | -0.313928 |
| 3 1 | 2 3 | 32 | | 0.848582 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019819
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3308227635 9.0021453242
2 0.3317736525 9.0280203302
3 0.6028610555 16.4046838073
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.130639626173618
@@ 4 2 -124.129688737172216
@@ 4 3 -123.858601334186744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3859 %
Double Excitation Contribution : 8.6141 %
||T1||/||T2|| : 3.2571
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 | 34 | | 0.649484 |
| 3 2 | 1 1 | 19 | | 0.649390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.092979 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.085580 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092991 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191192
Printed all double excitations greater than 0.058700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0131 %
Double Excitation Contribution : 7.9869 %
||T1||/||T2|| : 3.3942
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 | 34 | | 0.651696 |
| 3 2 | 1 1 | 19 | | -0.651594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.082217 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082231 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.082231 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.082217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2596 %
Double Excitation Contribution : 8.7404 %
||T1||/||T2|| : 3.2313
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 | 35 | | 0.646912 |
| 3 2 | 2 1 | 20 | | 0.646928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.082662 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.090792 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.090788 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.082665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.191060
Printed all double excitations greater than 0.059128
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245930712 8.8326267711
2 0.3312018291 9.0124602226
3 0.6037485966 16.4288350286
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.136869318563342
@@ 4 2 -124.130260560620158
@@ 4 3 -123.857713793105376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3154 %
Double Excitation Contribution (+/-): 0.7681 % / 1.9165 %
||T1||/||T2|| : 6.0208
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 | 34 | | 0.668929 |
| 3 2 | 1 1 | 19 | | 0.668987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039985 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036165 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039982 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0735 %
Double Excitation Contribution (+/-): 0.7954 % / 2.1312 %
||T1||/||T2|| : 5.7594
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 | 34 | | -0.669579 |
| 3 2 | 1 1 | 19 | | 0.669579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046038 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.038384 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.046038 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7436 %
Double Excitation Contribution (+/-): 1.0181 % / 2.2383 %
||T1||/||T2|| : 5.4506
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 | 35 | | 0.667780 |
| 3 2 | 2 1 | 20 | | 0.667410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.036361 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.042073 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.036339 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.046241 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.046269 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.042047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036091
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4614623897174539
Iter. 1: Coupled cluster CCSD energy : -124.4535106819642891
Iter. 2: Coupled cluster CCSD energy : -124.4621701553840865
Iter. 3: Coupled cluster CCSD energy : -124.4660968647690567
Iter. 4: Coupled cluster CCSD energy : -124.4654964926941574
Iter. 5: Coupled cluster CCSD energy : -124.4655751156612382
Iter. 6: Coupled cluster CCSD energy : -124.4655099454076748
Iter. 7: Coupled cluster CCSD energy : -124.4654971318927608
Iter. 8: Coupled cluster CCSD energy : -124.4654947032799868
Iter. 9: Coupled cluster CCSD energy : -124.4654948903840364
Iter. 10: Coupled cluster CCSD energy : -124.4654941445344463
Iter. 11: Coupled cluster CCSD energy : -124.4654941931275829
Iter. 12: Coupled cluster CCSD energy : -124.4654941299804136
Iter. 13: Coupled cluster CCSD energy : -124.4654941343448513
CCSD energy converged to within 0.10D-07 is -124.465494134345
Final 2-norm of the CC vector function: 6.42119248D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4614623897
Total CCSD energy: -124.4654941343
+--------------------------------------------+
! 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: 13665
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 0.3453756132 9.3981485069
2 0.3581243326 9.7450588083
3 0.4008102815 10.9066025665
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.120118521169132
@@ 1 2 -124.107369801781132
@@ 1 3 -124.064683852798126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8399 %
Double Excitation Contribution : 10.1601 %
||T1||/||T2|| : 2.9736
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 | 82 | | -0.641794 |
| 3 3 | 1 1 | 97 | | 0.641794 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.104433 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.077382 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.104433 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.077382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.189568
Printed all double excitations greater than 0.063750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4030 %
Double Excitation Contribution : 5.5970 %
||T1||/||T2|| : 4.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.773435 |
| 1 1 | 2 3 | 56 | | -0.217282 |
| 2 2 | 1 1 | 82 | | 0.343734 |
| 3 3 | 1 1 | 97 | | 0.343734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.056667 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.067261 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.048302 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.048302 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8400 %
Double Excitation Contribution : 13.1600 %
||T1||/||T2|| : 2.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.218324 |
| 1 1 | 2 3 | 56 | | 0.524771 |
| 2 2 | 1 1 | 82 | | 0.490518 |
| 3 3 | 1 1 | 97 | | 0.490518 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.131641 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.137175 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.131641 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.137175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.186376
Printed all double excitations greater than 0.072553
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.3088082710 8.4031005082
2 0.3288225487 8.9477167098
3 0.3407999391 9.2736380815
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.156685863388105
@@ 1 2 -124.136671585637714
@@ 1 3 -124.124694195248765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0211 %
Double Excitation Contribution (+/-): 0.1996 % / 0.7793 %
||T1||/||T2|| : 10.0576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.888473 |
| 1 1 | 3 3 | 57 | | -0.415336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.025621 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7577 %
Double Excitation Contribution (+/-): 0.8942 % / 1.3481 %
||T1||/||T2|| : 6.6027
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 | 82 | | 0.664283 |
| 3 3 | 1 1 | 97 | | 0.664283 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.042010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6370 %
Double Excitation Contribution (+/-): 0.6371 % / 1.7259 %
||T1||/||T2|| : 6.4280
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 | 82 | | -0.668652 |
| 3 3 | 1 1 | 97 | | 0.668653 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.050545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.030744
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2259497538 6.1484055623
2 0.4482893972 12.1985750241
3 0.4629067404 12.5963331672
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.239544380561568
@@ 2 2 -124.017204737158607
@@ 2 3 -124.002587393915434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3745 %
Double Excitation Contribution : 5.6255 %
||T1||/||T2|| : 4.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925471 |
| 2 1 | 2 3 | 32 | | 0.235707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088417 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.098401 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064153 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048505 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0063 %
Double Excitation Contribution : 10.9937 %
||T1||/||T2|| : 2.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.501415 |
| 2 1 | 1 3 | 31 | | 0.265267 |
| 2 1 | 2 3 | 32 | | -0.728263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083569 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.199826 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.072767 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.075424 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.188686
Printed all double excitations greater than 0.066313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9733 %
Double Excitation Contribution : 10.0267 %
||T1||/||T2|| : 2.9956
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 | 46 | | 0.429477 |
| 2 1 | 1 2 | 16 | | 0.666985 |
| 2 1 | 2 3 | 32 | | 0.460765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092767 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120327 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086090 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.080617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.189708
Printed all double excitations greater than 0.063330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1224461822 3.3319301094
2 0.4224273534 11.4948330154
3 0.4500991391 12.2478206078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.343047952127051
@@ 2 2 -124.043066780898656
@@ 2 3 -124.015394995201277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4570 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4660 %
||T1||/||T2|| : 13.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.928137 |
| 2 1 | 2 3 | 32 | | 0.353940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022668 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6099 %
Double Excitation Contribution (+/-): 0.5216 % / 1.8685 %
||T1||/||T2|| : 6.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.871748 |
| 2 1 | 2 2 | 17 | | 0.283330 |
| 2 1 | 2 3 | 32 | | 0.287392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.033735 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.043445 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.031457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.1781 % / 1.3668 %
||T1||/||T2|| : 7.9831
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 | 46 | | 0.231365 |
| 2 1 | 1 2 | 16 | | -0.259881 |
| 2 1 | 1 3 | 31 | | -0.313353 |
| 2 1 | 2 3 | 32 | | 0.860324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028588 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.038880 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.025371 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.026432 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.036149 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.030750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2259497538 6.1484055623
2 0.4482893972 12.1985750241
3 0.4629067404 12.5963331672
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.239544380561583
@@ 3 2 -124.017204737158607
@@ 3 3 -124.002587393915434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3745 %
Double Excitation Contribution : 5.6255 %
||T1||/||T2|| : 4.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925471 |
| 3 1 | 2 3 | 32 | | 0.235707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088417 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.098401 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064153 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048505 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0063 %
Double Excitation Contribution : 10.9937 %
||T1||/||T2|| : 2.8454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.501415 |
| 3 1 | 1 3 | 31 | | 0.265267 |
| 3 1 | 2 3 | 32 | | -0.728263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083569 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.199826 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.072767 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.075424 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.188686
Printed all double excitations greater than 0.066313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9733 %
Double Excitation Contribution : 10.0267 %
||T1||/||T2|| : 2.9956
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 | 52 | | 0.429477 |
| 3 1 | 1 2 | 16 | | 0.666985 |
| 3 1 | 2 3 | 32 | | 0.460765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092767 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120327 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086090 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.080617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.189708
Printed all double excitations greater than 0.063330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.1224461822 3.3319301094
2 0.4224273534 11.4948330154
3 0.4500991391 12.2478206078
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.343047952127051
@@ 3 2 -124.043066780898656
@@ 3 3 -124.015394995201291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4570 %
Double Excitation Contribution (+/-): 0.0771 % / 0.4660 %
||T1||/||T2|| : 13.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.928137 |
| 3 1 | 2 3 | 32 | | 0.353940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022668 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6099 %
Double Excitation Contribution (+/-): 0.5216 % / 1.8685 %
||T1||/||T2|| : 6.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.871748 |
| 3 1 | 2 2 | 17 | | 0.283330 |
| 3 1 | 2 3 | 32 | | 0.287392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.033735 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.043445 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.031457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.1781 % / 1.3668 %
||T1||/||T2|| : 7.9831
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 | 52 | | 0.231365 |
| 3 1 | 1 2 | 16 | | -0.259881 |
| 3 1 | 1 3 | 31 | | -0.313353 |
| 3 1 | 2 3 | 32 | | 0.860324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.028588 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.038880 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.025371 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.026432 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.036149 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.030750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024859
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.3453761589 9.3981633578
2 0.3505974443 9.5402417603
3 0.4254060535 11.5758875678
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.120117975408618
@@ 4 2 -124.114896690027649
@@ 4 3 -124.040088080817142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1985 %
Double Excitation Contribution : 12.8015 %
||T1||/||T2|| : 2.6099
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 | 34 | | 0.632293 |
| 3 2 | 1 1 | 19 | | 0.632293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.205813 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.076241 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.076241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.186760
Printed all double excitations greater than 0.071558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0262 %
Double Excitation Contribution : 6.9738 %
||T1||/||T2|| : 3.6523
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 | 34 | | 0.654445 |
| 3 2 | 1 1 | 19 | | -0.654445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.057124 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.057124 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.057124 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.057124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.192900
Printed all double excitations greater than 0.052816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.7701 %
Double Excitation Contribution : 86.2299 %
||T1||/||T2|| : 0.3996
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 | 34 | | 0.162606 |
| 3 2 | 1 1 | 19 | | 0.162606 |
| 4 1 | 1 3 | 13 | | 0.278619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.814092 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.289535 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.289536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.074216
Printed all double excitations greater than 0.185720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.3407996387 9.2736299060
2 0.3434323103 9.3452685452
3 0.4089720068 11.1286944092
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.124694495692538
@@ 4 2 -124.122061824062968
@@ 4 3 -124.056522127507066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6370 %
Double Excitation Contribution (+/-): 0.6370 % / 1.7260 %
||T1||/||T2|| : 6.4280
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 | 34 | | 0.668652 |
| 3 2 | 1 1 | 19 | | 0.668652 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.008314 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.007004 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011492 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014691 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.006441 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.006603 |
| 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006879 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.007214 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015348 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006718 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015348 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006718 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.007214 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.008314 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.007004 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.006441 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011492 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014691 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.006603 |
| 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006879 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | 0.006888 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | -0.009771 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.015140 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.021137 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.010925 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013936 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027880 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.007252 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017427 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.009696 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.010416 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.006206 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011729 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008808 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006675 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008499 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.008667 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006922 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.010925 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013936 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022664 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.006719 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014180 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.015219 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027880 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.007252 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017427 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.008631 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007140 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007716 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.008667 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006922 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.020758 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.006429 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022664 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.006719 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010319 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014180 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.008631 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007838 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.009512 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.027093 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.026647 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.028495 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.025766 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010200 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007281 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.012533 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008094 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.011130 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.020758 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.006429 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007838 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007716 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | 0.009512 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.027093 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.026647 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.028495 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.025766 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010200 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007281 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.012533 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008094 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.011130 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.012124 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.015219 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007140 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | 0.006888 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | -0.009771 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.015140 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.021137 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.009696 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.010416 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.006206 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011729 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008808 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006675 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008499 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010319 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.012124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.197623
Printed all double excitations greater than 0.006149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1114 %
Double Excitation Contribution (+/-): 0.6883 % / 4.2003 %
||T1||/||T2|| : 4.4109
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 | 34 | | -0.661637 |
| 3 2 | 1 1 | 19 | | 0.661637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.131002 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.050255 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.050255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5583 %
Double Excitation Contribution (+/-): 1.5787 % / 69.8631 %
||T1||/||T2|| : 0.6323
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 | 34 | | -0.363216 |
| 3 2 | 1 1 | 19 | | 0.363216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.723159 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.271757 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.271757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.106880
Printed all double excitations greater than 0.169046
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4654941343448513
Iter. 1: Coupled cluster CC3 energy : -124.4795512489634035
Iter. 2: Coupled cluster CC3 energy : -124.4788122369400867
Iter. 3: Coupled cluster CC3 energy : -124.4795618939705832
Iter. 4: Coupled cluster CC3 energy : -124.4798521378743033
Iter. 5: Coupled cluster CC3 energy : -124.4798261718199370
Iter. 6: Coupled cluster CC3 energy : -124.4798127195973763
Iter. 7: Coupled cluster CC3 energy : -124.4798167060822180
Iter. 8: Coupled cluster CC3 energy : -124.4798156378201810
Iter. 9: Coupled cluster CC3 energy : -124.4798156311797186
CC3 energy converged to within 0.10D-07 is -124.479815631180
Final 2-norm of the CC vector function: 4.20272199D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4654941343
Total CC3 energy: -124.4798156312
+--------------------------------------------+
! 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: 13665
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= 0.400810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3335298539 9.0758089991
2 0.3450292232 9.3887227568
3 0.3868859949 10.5277034531
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.146285777310311
@@ 1 2 -124.134786407955303
@@ 1 3 -124.092929636265907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7522 %
Double Excitation Contribution : 16.2478 %
||T1||/||T2|| : 2.2704
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 | 82 | | -0.616532 |
| 3 3 | 1 1 | 97 | | 0.616532 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.097747 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097747 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.135411 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.097214 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.135411 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.097214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.183032
Printed all double excitations greater than 0.080617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5509 %
Double Excitation Contribution : 9.4491 %
||T1||/||T2|| : 3.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.736221 |
| 2 2 | 1 1 | 82 | | 0.371635 |
| 3 3 | 1 1 | 97 | | 0.371635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066729 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.076546 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.076546 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062015 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.107547 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.062015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.190316
Printed all double excitations greater than 0.061479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1909 %
Double Excitation Contribution : 19.8091 %
||T1||/||T2|| : 2.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.382575 |
| 1 1 | 2 3 | 56 | | 0.549197 |
| 2 2 | 1 1 | 82 | | 0.386657 |
| 3 3 | 1 1 | 97 | | 0.386657 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.115998 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.175041 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.162799 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.175041 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.162799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.179099
Printed all double excitations greater than 0.089015
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= 0.386886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333632 9.078602
2 0.345176 9.392707
3 0.386986 10.530417
Converged root to diff. -0.000100 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.092829933095786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7977 %
Double Excitation Contribution : 16.2023 %
||T1||/||T2|| : 2.2742
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 | 82 | | -0.616709 |
| 3 3 | 1 1 | 97 | | 0.616709 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.097414 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097414 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.135284 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.097154 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.135284 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.097154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.183082
Printed all double excitations greater than 0.080504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5949 %
Double Excitation Contribution : 9.4051 %
||T1||/||T2|| : 3.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.736498 |
| 2 2 | 1 1 | 82 | | 0.371575 |
| 3 3 | 1 1 | 97 | | 0.371575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066747 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.076315 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.076315 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.061704 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.106857 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.061704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.190363
Printed all double excitations greater than 0.061335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2329 %
Double Excitation Contribution : 19.7671 %
||T1||/||T2|| : 2.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.381283 |
| 1 1 | 2 3 | 56 | | 0.548952 |
| 2 2 | 1 1 | 82 | | 0.387669 |
| 3 3 | 1 1 | 97 | | 0.387669 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.115527 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.174853 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.162716 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.174853 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.162716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.179146
Printed all double excitations greater than 0.088920
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= 0.345176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333943 9.087057
2 0.345598 9.404212
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= 0.345598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333943 9.087043
2 0.345596 9.404142
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 -124.134219748436522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9841 %
Double Excitation Contribution : 16.0159 %
||T1||/||T2|| : 2.2899
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 | 82 | | -0.617478 |
| 3 3 | 1 1 | 97 | | 0.617478 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.096520 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.096520 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.134170 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096439 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.134170 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.096439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.183286
Printed all double excitations greater than 0.080040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7217 %
Double Excitation Contribution : 9.2783 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.737094 |
| 2 2 | 1 1 | 82 | | 0.371520 |
| 3 3 | 1 1 | 97 | | 0.371520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.066813 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.075583 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.075583 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.104951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060921
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334020 9.089148
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.145795562792401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0157 %
Double Excitation Contribution : 15.9843 %
||T1||/||T2|| : 2.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.617602 |
| 3 3 | 1 1 | 97 | | 0.617602 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.096269 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.096269 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.134099 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096402 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.134099 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.096402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.183320
Printed all double excitations greater than 0.079961
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.340800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3025667316 8.2332595839
2 0.3225504005 8.7770428745
3 0.3325105426 9.0480721287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.177248899537275
@@ 1 2 -124.157265230700347
@@ 1 3 -124.147305088573376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6431 %
Double Excitation Contribution (+/-): 0.2950 % / 1.0619 %
||T1||/||T2|| : 8.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.893958 |
| 1 1 | 3 3 | 57 | | -0.405760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026959 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0373 %
Double Excitation Contribution (+/-): 1.8766 % / 2.0861 %
||T1||/||T2|| : 4.9229
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 | 82 | | 0.656277 |
| 3 3 | 1 1 | 97 | | 0.656277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039835 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039835 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7762 %
Double Excitation Contribution (+/-): 1.0929 % / 3.1309 %
||T1||/||T2|| : 4.7619
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 | 82 | | -0.659914 |
| 3 3 | 1 1 | 97 | | 0.659914 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.087991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041104
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= 0.332511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302594 8.234007
2 0.322576 8.777734
3 0.332543 9.048964
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.147272306490052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6431 %
Double Excitation Contribution (+/-): 0.2950 % / 1.0619 %
||T1||/||T2|| : 8.5264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.893955 |
| 1 1 | 3 3 | 57 | | -0.405757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026959 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0463 %
Double Excitation Contribution (+/-): 1.8704 % / 2.0833 %
||T1||/||T2|| : 4.9288
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 | 82 | | 0.656308 |
| 3 3 | 1 1 | 97 | | 0.656308 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039791 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039791 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.196006
Printed all double excitations greater than 0.039768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7859 %
Double Excitation Contribution (+/-): 1.0906 % / 3.1235 %
||T1||/||T2|| : 4.7676
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 | 82 | | -0.659956 |
| 3 3 | 1 1 | 97 | | 0.659956 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.087768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041057
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= 0.322576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302654 8.235627
2 0.322608 8.778620
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.157207266336385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6453 %
Double Excitation Contribution (+/-): 0.2945 % / 1.0602 %
||T1||/||T2|| : 8.5332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.893940 |
| 1 1 | 3 3 | 57 | | -0.405777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026950 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0574 %
Double Excitation Contribution (+/-): 1.8629 % / 2.0796 %
||T1||/||T2|| : 4.9360
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 | 82 | | 0.656349 |
| 3 3 | 1 1 | 97 | | 0.656349 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039729 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039729 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.196018
Printed all double excitations greater than 0.039712
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302761 8.238543
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302761 8.238534
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 -124.177055062420962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6506 %
Double Excitation Contribution (+/-): 0.2930 % / 1.0565 %
||T1||/||T2|| : 8.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.893896 |
| 1 1 | 3 3 | 57 | | -0.405916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026940 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.462907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235975673 6.0843993126
2 0.4321480244 11.7593459278
3 0.4544424238 12.3660073946
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.256218063863685
@@ 2 2 -124.047667606769679
@@ 2 3 -124.025373207406972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3548 %
Double Excitation Contribution : 6.6452 %
||T1||/||T2|| : 3.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.923085 |
| 2 1 | 2 3 | 32 | | 0.226131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052899 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095582 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104040 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066002 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193241
Printed all double excitations greater than 0.051557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9053 %
Double Excitation Contribution : 23.0947 %
||T1||/||T2|| : 1.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.648434 |
| 2 1 | 2 2 | 17 | | 0.192315 |
| 2 1 | 1 3 | 31 | | 0.201513 |
| 2 1 | 2 3 | 32 | | -0.501680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114988 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152378 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.251319 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.151712 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.175391
Printed all double excitations greater than 0.096114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6797 %
Double Excitation Contribution : 15.3203 %
||T1||/||T2|| : 2.3510
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 | 46 | | 0.302826 |
| 2 1 | 1 2 | 16 | | 0.435104 |
| 2 1 | 2 3 | 32 | | 0.712305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223460 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.120406 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.102485 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.081990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.184043
Printed all double excitations greater than 0.078282
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= 0.454442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223624 6.085125
2 0.432264 11.762506
3 0.454486 12.367195
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.025329575773199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3587 %
Double Excitation Contribution : 6.6413 %
||T1||/||T2|| : 3.7493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.923090 |
| 2 1 | 2 3 | 32 | | 0.226165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052822 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095569 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104035 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065995 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0013 %
Double Excitation Contribution : 22.9987 %
||T1||/||T2|| : 1.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.648279 |
| 2 1 | 2 2 | 17 | | 0.192278 |
| 2 1 | 1 3 | 31 | | 0.202044 |
| 2 1 | 2 3 | 32 | | -0.502673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114929 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152679 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.250374 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.151001 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.119200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.175501
Printed all double excitations greater than 0.095914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6955 %
Double Excitation Contribution : 15.3045 %
||T1||/||T2|| : 2.3525
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 | 46 | | 0.303194 |
| 2 1 | 1 2 | 16 | | 0.436377 |
| 2 1 | 2 3 | 32 | | 0.711518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223061 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.120380 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.102444 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.081937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.184060
Printed all double excitations greater than 0.078242
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= 0.432264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223692 6.086963
2 0.432554 11.770392
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= 0.432554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223691 6.086942
2 0.432550 11.770298
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.047265133221899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3708 %
Double Excitation Contribution : 6.6292 %
||T1||/||T2|| : 3.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.923115 |
| 2 1 | 2 3 | 32 | | 0.226283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052600 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095503 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103999 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065977 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2511 %
Double Excitation Contribution : 22.7489 %
||T1||/||T2|| : 1.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.647772 |
| 2 1 | 2 2 | 17 | | 0.192207 |
| 2 1 | 1 3 | 31 | | 0.203292 |
| 2 1 | 2 3 | 32 | | -0.505206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.115226 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.153365 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.247871 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.149177 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.117778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.175785
Printed all double excitations greater than 0.095392
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224267 6.102602
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224265 6.102569
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.255550342644156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4695 %
Double Excitation Contribution : 6.5305 %
||T1||/||T2|| : 3.7832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.923316 |
| 2 1 | 2 3 | 32 | | 0.227263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094984 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103692 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065823 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193359
Printed all double excitations greater than 0.051110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.450099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232147780 3.3528446650
2 0.4101667738 11.1612056712
3 0.4392455345 11.9524790017
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.356600853159662
@@ 2 2 -124.069648857410030
@@ 2 3 -124.040570096684377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2909 %
Double Excitation Contribution (+/-): 0.1075 % / 0.6016 %
||T1||/||T2|| : 11.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930088 |
| 2 1 | 2 3 | 32 | | 0.346956 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026025 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026674 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4023 %
Double Excitation Contribution (+/-): 2.1348 % / 6.4629 %
||T1||/||T2|| : 3.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.884525 |
| 2 1 | 2 2 | 17 | | 0.293864 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.103189 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.122634 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.117909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.058644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4636 %
Double Excitation Contribution (+/-): 2.3877 % / 6.1488 %
||T1||/||T2|| : 3.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.290526 |
| 2 1 | 2 3 | 32 | | 0.902615 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.128142 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.136230 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.061007 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.147611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058434
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= 0.439246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123228 3.353203
2 0.410318 11.165333
3 0.439428 11.957457
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= 0.439428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123228 3.353199
2 0.410319 11.165343
3 0.439427 11.957421
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.040388474421576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2915 %
Double Excitation Contribution (+/-): 0.1074 % / 0.6011 %
||T1||/||T2|| : 11.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930077 |
| 2 1 | 2 3 | 32 | | 0.346992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026020 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026675 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5497 %
Double Excitation Contribution (+/-): 2.0907 % / 6.3596 %
||T1||/||T2|| : 3.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.884946 |
| 2 1 | 2 2 | 17 | | 0.294019 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.101494 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.120972 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.116119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8423 %
Double Excitation Contribution (+/-): 2.2681 % / 5.8896 %
||T1||/||T2|| : 3.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.292336 |
| 2 1 | 2 3 | 32 | | 0.904714 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.124591 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.133456 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.060148 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.143174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191669
Printed all double excitations greater than 0.057123
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= 0.410319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123274 3.354462
2 0.410697 11.175636
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= 0.410697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123274 3.354456
2 0.410698 11.175664
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.069117532137952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5992 %
||T1||/||T2|| : 11.8576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.930051 |
| 2 1 | 2 3 | 32 | | 0.347089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025993 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026659 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9142 %
Double Excitation Contribution (+/-): 1.9819 % / 6.1039 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.885967 |
| 2 1 | 2 2 | 17 | | 0.294391 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.097198 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.116717 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.111608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.056871
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123638 3.364362
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123638 3.364357
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 -124.356177780438529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3139 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5829 %
||T1||/||T2|| : 12.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.929787 |
| 2 1 | 2 3 | 32 | | 0.348023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025742 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016567
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.462907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2235975673 6.0843993126
2 0.4321480244 11.7593459278
3 0.4544424238 12.3660073946
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.256218063863685
@@ 3 2 -124.047667606769679
@@ 3 3 -124.025373207406986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3548 %
Double Excitation Contribution : 6.6452 %
||T1||/||T2|| : 3.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.923085 |
| 3 1 | 2 3 | 32 | | 0.226131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095582 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104040 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.066002 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052899 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193241
Printed all double excitations greater than 0.051557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9053 %
Double Excitation Contribution : 23.0947 %
||T1||/||T2|| : 1.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.648434 |
| 3 1 | 2 2 | 17 | | 0.192315 |
| 3 1 | 1 3 | 31 | | 0.201513 |
| 3 1 | 2 3 | 32 | | -0.501680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114988 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152378 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.151712 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.251319 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.175391
Printed all double excitations greater than 0.096114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6797 %
Double Excitation Contribution : 15.3203 %
||T1||/||T2|| : 2.3510
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 | 52 | | 0.302826 |
| 3 1 | 1 2 | 16 | | 0.435104 |
| 3 1 | 2 3 | 32 | | 0.712305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223460 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.120406 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.102485 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.081990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.184043
Printed all double excitations greater than 0.078282
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= 0.454442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223624 6.085125
2 0.432264 11.762506
3 0.454486 12.367195
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.025329575773213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3587 %
Double Excitation Contribution : 6.6413 %
||T1||/||T2|| : 3.7493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.923090 |
| 3 1 | 2 3 | 32 | | 0.226165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095569 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.104035 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065995 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052822 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0013 %
Double Excitation Contribution : 22.9987 %
||T1||/||T2|| : 1.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.648279 |
| 3 1 | 2 2 | 17 | | 0.192278 |
| 3 1 | 1 3 | 31 | | 0.202044 |
| 3 1 | 2 3 | 32 | | -0.502673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.114929 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.152679 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.151001 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.250374 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.119200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.175501
Printed all double excitations greater than 0.095914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6955 %
Double Excitation Contribution : 15.3045 %
||T1||/||T2|| : 2.3525
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 | 52 | | 0.303194 |
| 3 1 | 1 2 | 16 | | 0.436377 |
| 3 1 | 2 3 | 32 | | 0.711518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.223061 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.120380 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.102444 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.081937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.184060
Printed all double excitations greater than 0.078242
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= 0.432264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223692 6.086963
2 0.432554 11.770392
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= 0.432554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223691 6.086942
2 0.432550 11.770298
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.047265133221899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3708 %
Double Excitation Contribution : 6.6292 %
||T1||/||T2|| : 3.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.923115 |
| 3 1 | 2 3 | 32 | | 0.226283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.095503 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103999 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065977 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052600 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193257
Printed all double excitations greater than 0.051494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2511 %
Double Excitation Contribution : 22.7489 %
||T1||/||T2|| : 1.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.647772 |
| 3 1 | 2 2 | 17 | | 0.192207 |
| 3 1 | 1 3 | 31 | | 0.203292 |
| 3 1 | 2 3 | 32 | | -0.505206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.115226 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.153365 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.149177 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.247871 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.117778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.175785
Printed all double excitations greater than 0.095392
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224267 6.102602
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224265 6.102569
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.255550342644156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4695 %
Double Excitation Contribution : 6.5305 %
||T1||/||T2|| : 3.7832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.923316 |
| 3 1 | 2 3 | 32 | | 0.227263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094984 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103692 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065823 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193359
Printed all double excitations greater than 0.051110
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.450099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1232147780 3.3528446650
2 0.4101667738 11.1612056712
3 0.4392455345 11.9524790017
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.356600853159662
@@ 3 2 -124.069648857410030
@@ 3 3 -124.040570096684391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2909 %
Double Excitation Contribution (+/-): 0.1075 % / 0.6016 %
||T1||/||T2|| : 11.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930088 |
| 3 1 | 2 3 | 32 | | 0.346956 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026025 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026674 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4023 %
Double Excitation Contribution (+/-): 2.1348 % / 6.4629 %
||T1||/||T2|| : 3.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.884525 |
| 3 1 | 2 2 | 17 | | 0.293864 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.122634 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.103189 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.117909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.058644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4636 %
Double Excitation Contribution (+/-): 2.3877 % / 6.1488 %
||T1||/||T2|| : 3.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.290526 |
| 3 1 | 2 3 | 32 | | 0.902615 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.136230 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.061007 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.128142 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.147611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058434
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= 0.439246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123228 3.353203
2 0.410318 11.165333
3 0.439428 11.957457
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= 0.439428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123228 3.353199
2 0.410319 11.165343
3 0.439427 11.957421
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.040388474421590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2915 %
Double Excitation Contribution (+/-): 0.1074 % / 0.6011 %
||T1||/||T2|| : 11.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930077 |
| 3 1 | 2 3 | 32 | | 0.346992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026020 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026675 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5497 %
Double Excitation Contribution (+/-): 2.0907 % / 6.3596 %
||T1||/||T2|| : 3.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.884946 |
| 3 1 | 2 2 | 17 | | 0.294019 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.120972 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.101494 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.116119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8423 %
Double Excitation Contribution (+/-): 2.2681 % / 5.8896 %
||T1||/||T2|| : 3.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.292336 |
| 3 1 | 2 3 | 32 | | 0.904714 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.133456 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.060148 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.124591 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.143174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191669
Printed all double excitations greater than 0.057123
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= 0.410319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123274 3.354462
2 0.410697 11.175636
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= 0.410697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123274 3.354456
2 0.410698 11.175664
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.069117532137952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5992 %
||T1||/||T2|| : 11.8576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.930051 |
| 3 1 | 2 3 | 32 | | 0.347089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025993 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026659 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9142 %
Double Excitation Contribution (+/-): 1.9819 % / 6.1039 %
||T1||/||T2|| : 3.3715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.885967 |
| 3 1 | 2 2 | 17 | | 0.294391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.116717 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.097198 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.111608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191744
Printed all double excitations greater than 0.056871
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123638 3.364362
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123638 3.364357
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 -124.356177780438529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3139 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5829 %
||T1||/||T2|| : 12.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.929787 |
| 3 1 | 2 3 | 32 | | 0.348023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025742 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016567
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.425406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3333367543 9.0705544914
2 0.3396664123 9.2427932495
3 0.3906494946 10.6301134888
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.146478876921307
@@ 4 2 -124.140149218836328
@@ 4 3 -124.089166136585746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1271 %
Double Excitation Contribution : 20.8729 %
||T1||/||T2|| : 1.9470
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 | 34 | | 0.599208 |
| 3 2 | 1 1 | 19 | | 0.599208 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.264548 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.094920 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.094920 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.099187 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092062 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099187 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9180
Printed all single excitations greater than 0.177907
Printed all double excitations greater than 0.091374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4615 %
Double Excitation Contribution : 12.5385 %
||T1||/||T2|| : 2.6411
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 | 34 | | 0.631929 |
| 3 2 | 1 1 | 19 | | -0.631929 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.094975 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094975 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.094975 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.094975 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.076356 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.076356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.187042
Printed all double excitations greater than 0.070820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1320 %
Double Excitation Contribution : 85.8680 %
||T1||/||T2|| : 0.4057
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 | 34 | | 0.199426 |
| 3 2 | 1 1 | 19 | | 0.199426 |
| 4 1 | 1 3 | 13 | | 0.227382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.812659 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.280077 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.280077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.075185
Printed all double excitations greater than 0.185330
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= 0.390649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333609 9.077965
2 0.339896 9.249044
3 0.391179 10.644522
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= 0.391179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333606 9.077877
2 0.339893 9.248969
3 0.391171 10.644306
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.088644578634970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3274 %
Double Excitation Contribution : 20.6726 %
||T1||/||T2|| : 1.9589
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 | 34 | | 0.600031 |
| 3 2 | 1 1 | 19 | | 0.600031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.263070 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.094456 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.094456 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.098438 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.091316 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.098438 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.091316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.178132
Printed all double excitations greater than 0.090934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5939 %
Double Excitation Contribution : 12.4061 %
||T1||/||T2|| : 2.6572
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 | 34 | | 0.632459 |
| 3 2 | 1 1 | 19 | | -0.632459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.094086 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094086 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.094086 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.094086 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.075850 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.075850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.187183
Printed all double excitations greater than 0.070445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1179 %
Double Excitation Contribution : 85.8821 %
||T1||/||T2|| : 0.4054
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 | 34 | | 0.198934 |
| 3 2 | 1 1 | 19 | | 0.198934 |
| 4 1 | 1 3 | 13 | | 0.228083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.812893 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.280346 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.280346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.075148
Printed all double excitations greater than 0.185345
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= 0.339893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333981 9.088086
2 0.340215 9.257714
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= 0.340215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333979 9.088038
2 0.340213 9.257673
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.139602415841409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6057 %
Double Excitation Contribution : 20.3943 %
||T1||/||T2|| : 1.9757
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 | 34 | | 0.601176 |
| 3 2 | 1 1 | 19 | | 0.601176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.260990 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.093807 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.093807 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097407 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9097
Printed all single excitations greater than 0.178444
Printed all double excitations greater than 0.090320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7766 %
Double Excitation Contribution : 12.2234 %
||T1||/||T2|| : 2.6797
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 | 34 | | 0.633184 |
| 3 2 | 1 1 | 19 | | -0.633184 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.092863 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.092863 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.092863 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.092863 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.075125 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.075125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.187378
Printed all double excitations greater than 0.069924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334023 9.089229
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.145792586614292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6271 %
Double Excitation Contribution : 20.3729 %
||T1||/||T2|| : 1.9770
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 | 34 | | 0.601261 |
| 3 2 | 1 1 | 19 | | 0.601261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.260923 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.093789 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.093789 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.097284 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.097284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9097
Printed all single excitations greater than 0.178468
Printed all double excitations greater than 0.090273
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.408972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3301526834 8.9839115162
2 0.3321727952 9.0388815546
3 0.3667825483 9.9806608426
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.149662947770736
@@ 4 2 -124.147642835967062
@@ 4 3 -124.113033082905005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3146 %
Double Excitation Contribution (+/-): 1.3932 % / 10.2923 %
||T1||/||T2|| : 2.7491
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 | 34 | | -0.635121 |
| 3 2 | 1 1 | 19 | | 0.635121 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.232286 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.087120 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.087120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.187952
Printed all double excitations greater than 0.068368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6869 %
Double Excitation Contribution (+/-): 1.1119 % / 3.2012 %
||T1||/||T2|| : 4.7101
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 | 34 | | 0.659520 |
| 3 2 | 1 1 | 19 | | 0.659520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047770 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042089 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047770 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.042089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9430 %
Double Excitation Contribution (+/-): 2.5003 % / 44.5567 %
||T1||/||T2|| : 1.0607
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 | 34 | | -0.491690 |
| 3 2 | 1 1 | 19 | | 0.491690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.560135 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.206518 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.206518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.145524
Printed all double excitations greater than 0.137196
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= 0.366783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330530 8.994171
2 0.332372 9.044312
3 0.367538 10.001208
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= 0.367538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330531 8.994205
2 0.332378 9.044468
3 0.367527 10.000910
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.112288927225251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5860 %
Double Excitation Contribution (+/-): 1.3697 % / 10.0443 %
||T1||/||T2|| : 2.7859
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 | 34 | | -0.636147 |
| 3 2 | 1 1 | 19 | | 0.636147 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.228747 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.085849 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.085849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.188240
Printed all double excitations greater than 0.067569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7421 %
Double Excitation Contribution (+/-): 1.1000 % / 3.1579 %
||T1||/||T2|| : 4.7419
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 | 34 | | 0.659756 |
| 3 2 | 1 1 | 19 | | 0.659756 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047176 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041475 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047176 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4027 %
Double Excitation Contribution (+/-): 2.4869 % / 45.1104 %
||T1||/||T2|| : 1.0493
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 | 34 | | -0.489241 |
| 3 2 | 1 1 | 19 | | 0.489241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.564417 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.208226 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.208226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.144779
Printed all double excitations greater than 0.137982
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= 0.332378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330818 9.002009
2 0.332542 9.048923
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= 0.332542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330819 9.002036
2 0.332543 9.048956
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.147272594801564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8033 %
Double Excitation Contribution (+/-): 1.3520 % / 9.8447 %
||T1||/||T2|| : 2.8162
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 | 34 | | -0.636968 |
| 3 2 | 1 1 | 19 | | 0.636968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.225848 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.084808 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.084808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.188471
Printed all double excitations greater than 0.066923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7860 %
Double Excitation Contribution (+/-): 1.0904 % / 3.1236 %
||T1||/||T2|| : 4.7677
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 | 34 | | 0.659953 |
| 3 2 | 1 1 | 19 | | 0.659953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.046730 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.046730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041056
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330808 9.001753
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.149007287142368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8033 %
Double Excitation Contribution (+/-): 1.3520 % / 9.8447 %
||T1||/||T2|| : 2.8162
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 | 34 | | -0.636968 |
| 3 2 | 1 1 | 19 | | 0.636968 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.225848 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.084808 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.084808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.188471
Printed all double excitations greater than 0.066923
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1214831647
Total MP2 energy: -124.4534785459
Total CC2 energy: -124.4614623897
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3308222 | 9.00213 | 72607.073 | 92.95 |
| ^1A1 | 2 | 0.3380681 | 9.19930 | 74197.370 | 92.54 |
| ^1A1 | 3 | 0.3811244 | 10.37092 | 83647.129 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3012129 | 8.19642 | 66108.599 | 99.26 |
| ^3A1 | 2 | 0.3158176 | 8.59383 | 69313.948 | 97.58 |
| ^3A1 | 3 | 0.3245946 | 8.83267 | 71240.271 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2243265 | 6.10424 | 49233.982 | 96.68 |
| ^1B1 | 2 | 0.4461318 | 12.13986 | 97914.611 | 93.67 |
| ^1B1 | 3 | 0.4582744 | 12.47028 | 100579.595 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1148126 | 3.12421 | 25198.454 | 99.65 |
| ^3B1 | 2 | 0.4128659 | 11.23465 | 90613.601 | 97.75 |
| ^3B1 | 3 | 0.4444557 | 12.09425 | 97546.743 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2243265 | 6.10424 | 49233.982 | 96.68 |
| ^1B2 | 2 | 0.4461318 | 12.13986 | 97914.611 | 93.67 |
| ^1B2 | 3 | 0.4582744 | 12.47028 | 100579.595 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1148126 | 3.12421 | 25198.454 | 99.65 |
| ^3B2 | 2 | 0.4128659 | 11.23465 | 90613.601 | 97.75 |
| ^3B2 | 3 | 0.4444557 | 12.09425 | 97546.743 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3308228 | 9.00215 | 72607.203 | 91.39 |
| ^1A2 | 2 | 0.3317737 | 9.02802 | 72815.899 | 92.01 |
| ^1A2 | 3 | 0.6028611 | 16.40468 | 132312.707 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3245931 | 8.83263 | 71239.944 | 97.32 |
| ^3A2 | 2 | 0.3312018 | 9.01246 | 72690.399 | 97.07 |
| ^3A2 | 3 | 0.6037486 | 16.42884 | 132507.499 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1306402222
2 ^1A1 -124.1233942934
3 ^1A1 -124.0803380217
1 ^3A1 -124.1602494469
2 ^3A1 -124.1456448034
3 ^3A1 -124.1368678297
1 ^1B1 -124.2371358612
2 ^1B1 -124.0153305930
3 ^1B1 -124.0031880323
1 ^3B1 -124.3466497849
2 ^3B1 -124.0485964403
3 ^3B1 -124.0170067215
1 ^1B2 -124.2371358612
2 ^1B2 -124.0153305930
3 ^1B2 -124.0031880323
1 ^3B2 -124.3466497849
2 ^3B2 -124.0485964403
3 ^3B2 -124.0170067215
1 ^1A2 -124.1306396262
2 ^1A2 -124.1296887372
3 ^1A2 -123.8586013342
1 ^3A2 -124.1368693186
2 ^3A2 -124.1302605606
3 ^3A2 -123.8577137931
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4614623897
Total CCSD energy: -124.4654941343
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3453756 | 9.39815 | 75801.185 | 89.84 |
| ^1A1 | 2 | 0.3581243 | 9.74506 | 78599.205 | 94.40 |
| ^1A1 | 3 | 0.4008103 | 10.90660 | 87967.688 | 86.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3088083 | 8.40310 | 67775.581 | 99.02 |
| ^3A1 | 2 | 0.3288225 | 8.94772 | 72168.207 | 97.76 |
| ^3A1 | 3 | 0.3407999 | 9.27364 | 74796.940 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2259498 | 6.14841 | 49590.238 | 94.37 |
| ^1B1 | 2 | 0.4482894 | 12.19858 | 98388.149 | 89.01 |
| ^1B1 | 3 | 0.4629067 | 12.59633 | 101596.285 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1224462 | 3.33193 | 26873.830 | 99.46 |
| ^3B1 | 2 | 0.4224274 | 11.49483 | 92712.087 | 97.61 |
| ^3B1 | 3 | 0.4500991 | 12.24782 | 98785.342 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2259498 | 6.14841 | 49590.238 | 94.37 |
| ^1B2 | 2 | 0.4482894 | 12.19858 | 98388.149 | 89.01 |
| ^1B2 | 3 | 0.4629067 | 12.59633 | 101596.285 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1224462 | 3.33193 | 26873.830 | 99.46 |
| ^3B2 | 2 | 0.4224274 | 11.49483 | 92712.087 | 97.61 |
| ^3B2 | 3 | 0.4500991 | 12.24782 | 98785.342 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3453762 | 9.39816 | 75801.304 | 87.20 |
| ^1A2 | 2 | 0.3505974 | 9.54024 | 76947.244 | 93.03 |
| ^1A2 | 3 | 0.4254061 | 11.57589 | 93365.836 | 13.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3407996 | 9.27363 | 74796.874 | 97.64 |
| ^3A2 | 2 | 0.3434323 | 9.34527 | 75374.679 | 95.11 |
| ^3A2 | 3 | 0.4089720 | 11.12869 | 89758.980 | 28.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1201185212
2 ^1A1 -124.1073698018
3 ^1A1 -124.0646838528
1 ^3A1 -124.1566858634
2 ^3A1 -124.1366715856
3 ^3A1 -124.1246941952
1 ^1B1 -124.2395443806
2 ^1B1 -124.0172047372
3 ^1B1 -124.0025873939
1 ^3B1 -124.3430479521
2 ^3B1 -124.0430667809
3 ^3B1 -124.0153949952
1 ^1B2 -124.2395443806
2 ^1B2 -124.0172047372
3 ^1B2 -124.0025873939
1 ^3B2 -124.3430479521
2 ^3B2 -124.0430667809
3 ^3B2 -124.0153949952
1 ^1A2 -124.1201179754
2 ^1A2 -124.1148966900
3 ^1A2 -124.0400880808
1 ^3A2 -124.1246944957
2 ^3A2 -124.1220618241
3 ^3A2 -124.0565221275
Total SCF energy: -124.1214831647
Total RSTAR energy: -124.4654941343
Total CC3 energy: -124.4798156312
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3340201 | 9.08915 | 73308.931 | 84.02 |
| ^1A1 | 2 | 0.3455959 | 9.40414 | 75849.528 | 90.72 |
| ^1A1 | 3 | 0.3869857 | 10.53042 | 84933.543 | 80.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3027606 | 8.23853 | 66448.264 | 98.65 |
| ^3A1 | 2 | 0.3226084 | 8.77862 | 70804.351 | 96.06 |
| ^3A1 | 3 | 0.3325433 | 9.04896 | 72984.823 | 95.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2242653 | 6.10257 | 49220.541 | 93.47 |
| ^1B1 | 2 | 0.4325505 | 11.77030 | 94933.860 | 77.25 |
| ^1B1 | 3 | 0.4544861 | 12.36719 | 99748.159 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1236379 | 3.36436 | 27135.371 | 99.31 |
| ^3B1 | 2 | 0.4106981 | 11.17566 | 90137.813 | 91.91 |
| ^3B1 | 3 | 0.4394272 | 11.95742 | 96443.112 | 91.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2242653 | 6.10257 | 49220.541 | 93.47 |
| ^1B2 | 2 | 0.4325505 | 11.77030 | 94933.860 | 77.25 |
| ^1B2 | 3 | 0.4544861 | 12.36719 | 99748.159 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1236379 | 3.36436 | 27135.371 | 99.31 |
| ^3B2 | 2 | 0.4106981 | 11.17566 | 90137.813 | 91.91 |
| ^3B2 | 3 | 0.4394272 | 11.95742 | 96443.112 | 91.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3340230 | 9.08923 | 73309.584 | 79.63 |
| ^1A2 | 2 | 0.3402132 | 9.25767 | 74668.169 | 87.78 |
| ^1A2 | 3 | 0.3911711 | 10.64431 | 85852.122 | 14.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3308083 | 9.00175 | 72604.039 | 88.80 |
| ^3A2 | 2 | 0.3325430 | 9.04896 | 72984.760 | 95.79 |
| ^3A2 | 3 | 0.3675267 | 10.00091 | 80662.787 | 52.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1457955628
2 ^1A1 -124.1342197484
3 ^1A1 -124.0928299331
1 ^3A1 -124.1770550624
2 ^3A1 -124.1572072663
3 ^3A1 -124.1472723065
1 ^1B1 -124.2555503426
2 ^1B1 -124.0472651332
3 ^1B1 -124.0253295758
1 ^3B1 -124.3561777804
2 ^3B1 -124.0691175321
3 ^3B1 -124.0403884744
1 ^1B2 -124.2555503426
2 ^1B2 -124.0472651332
3 ^1B2 -124.0253295758
1 ^3B2 -124.3561777804
2 ^3B2 -124.0691175321
3 ^3B2 -124.0403884744
1 ^1A2 -124.1457925866
2 ^1A2 -124.1396024158
3 ^1A2 -124.0886445786
1 ^3A2 -124.1490072871
2 ^3A2 -124.1472725948
3 ^3A2 -124.1122889272
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16294.332 1735.072
Date and time (Linux) : Wed Oct 9 16:53:46 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 31 minutes 36 seconds
Total wall time used in DALTON: 28 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 16:53:46 2019
Host name : nazare020.cluster
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