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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-23.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 17:49:00 2019
Host name : nazare040.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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.84382991 Isotope 1
5 : 0.00000000 0.00000000 -1.45617009 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 -1.4561700914
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.325287 0.000000 1.000000 0.000000
IC 10.325287 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48945.76 MHz ( 1.632655 cm-1)
@ Nuclear repulsion energy : 19.565217391304 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 0.31361872 0.79713923 2.65897025
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 0.63 seconds
Total CPU time used in HERMIT: 0.67 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
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
-0.164834
Huckel EWMO eigenvalues for symmetry : 2
-0.773900 -0.266000
Huckel EWMO eigenvalues for symmetry : 3
-0.773900 -0.266000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:49:00 2019
Host name : nazare040.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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.955328677 1.89D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996803
@ MULPOP B 0.44; F -0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.142198562 3.95D-01 -1.87D-01 5 1 1 0
Virial theorem: -V/T = 1.999262
@ MULPOP B 0.09; F -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.154152412 1.06D-01 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 1.999309
@ MULPOP B 0.08; F -0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.155426869 3.13D-02 -1.27D-03 5 1 1 0
Virial theorem: -V/T = 1.999969
@ MULPOP B 0.07; F -0.07;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.155509620 1.73D-02 -8.28D-05 5 1 1 0
Virial theorem: -V/T = 1.999521
@ MULPOP B 0.08; F -0.08;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.155524481 2.19D-03 -1.49D-05 5 1 1 0
Virial theorem: -V/T = 1.999712
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 7 -124.155524984 2.49D-04 -5.03D-07 5 1 1 0
Virial theorem: -V/T = 1.999717
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 8 -124.155524993 4.32D-05 -9.60D-09 5 1 1 0
Virial theorem: -V/T = 1.999716
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 9 -124.155524994 5.25D-06 -3.24D-10 5 1 1 0
Virial theorem: -V/T = 1.999717
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 10 -124.155524994 8.78D-07 -5.26D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.155524993528 8.78D-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 -26.39008826 -7.69697889 -1.72507312 -0.87389962 -0.39860318
0.16811526 0.22496856 0.52792178 0.54015557 0.75557354
0.82145741 1.01552549 1.17901906 1.76011364 1.89371284
2.03619613 2.06329822 2.40503349 2.58758665 3.11833695
3.28376228 3.62281561 4.70912964 6.05289974 7.22931226
2 B1 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
9.56267441
3 B2 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
9.56267441
4 A2 0.54015557 1.76011364 2.03619613 2.58758665 7.41710404
8.89897157
E(LUMO) : 0.09630310 au (symmetry 2)
- E(HOMO) : -0.39860318 au (symmetry 1)
------------------------------------------
gap : 0.49490628 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.381 0.076
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.155524993528
@ Nuclear repulsion: 19.565217391304
@ Electronic energy: -143.720742384833
@ Final gradient norm: 0.000000878319
Date and time (Linux) : Wed Oct 9 17:49:00 2019
Host name : nazare040.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 0.0011 0.9987 -0.0283 0.0254 0.0030 0.0024 0.0383
2 B :s 0.0041 -0.0007 0.1963 -0.3918 0.7736 -0.0612 -0.2284
3 B :s -0.0000 0.0040 -0.0047 -0.0071 -0.0216 -0.6082 -0.8768
4 B :s -0.0020 -0.0047 -0.0604 0.1578 0.2125 2.9136 3.6232
5 B :pz -0.0005 0.0159 0.2487 -0.4116 -0.5675 0.3902 0.0017
6 B :pz 0.0040 -0.0089 -0.0777 0.1227 0.0546 -0.5458 0.8541
7 B :pz 0.0004 -0.0053 -0.0852 0.1625 0.1092 0.9654 -0.9702
8 B :dxx -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
9 B :dyy -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
10 B :dzz 0.0001 0.0023 0.0165 -0.0214 -0.0159 -0.0985 -0.0768
11 B :dxx 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
12 B :dyy 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
13 B :dzz 0.0010 0.0018 0.0053 -0.0107 -0.0278 -0.4294 -0.6595
14 B :fxxz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
15 B :fyyz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
16 B :fzzz -0.0001 0.0007 0.0053 -0.0064 -0.0012 0.0428 -0.0414
17 F :s 0.9946 0.0004 -0.0062 0.0014 -0.0044 -0.0206 0.0036
18 F :s -0.0183 0.0046 0.9245 0.2422 -0.1120 -0.2749 0.0843
19 F :s 0.0071 -0.0016 0.0032 -0.0020 -0.0001 0.0902 -0.0375
20 F :s -0.0047 -0.0024 -0.0978 0.1804 -0.0022 -0.7598 0.1420
21 F :pz -0.0022 -0.0051 -0.1190 0.8779 0.1942 -0.0492 -0.1215
22 F :pz 0.0010 0.0082 0.0022 -0.0158 -0.0034 0.0692 0.1099
23 F :pz 0.0024 0.0018 0.0392 -0.0801 -0.0052 -0.0756 0.0922
24 F :dxx 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
25 F :dyy 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
27 F :dxx 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
28 F :dyy 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
29 F :dzz 0.0029 -0.0015 0.0113 -0.0161 -0.0012 0.0753 -0.0446
Orbital 8 9 10 11 12 13 14
1 B :s -0.1563 -0.0000 0.0826 0.4574 -0.1013 0.0601 0.0000
2 B :s -0.5817 0.0000 0.8653 2.5765 -0.7719 0.5417 0.0000
3 B :s 0.3268 0.0000 -1.8369 -0.2825 0.6973 0.0379 0.0000
4 B :s -1.0686 -0.0000 3.9847 -0.1367 -1.3823 0.3026 -0.0000
5 B :pz 0.0006 -0.0000 -0.0784 0.6249 1.9491 2.8146 -0.0000
6 B :pz 1.0142 0.0000 -3.0069 0.5366 -3.8584 -3.2696 0.0000
7 B :pz -0.8203 0.0000 0.2557 -0.8554 -0.4687 -0.0553 0.0000
8 B :dxx 0.0525 0.0249 -0.2507 -0.0227 0.0550 0.0554 -0.1165
9 B :dyy 0.0525 -0.0249 -0.2507 -0.0227 0.0550 0.0554 0.1165
10 B :dzz 0.0272 -0.0000 -0.3336 -0.0596 0.0513 -0.1815 0.0000
11 B :dxx 0.5470 -0.5111 -1.0836 -0.4758 0.6951 -0.1731 0.1147
12 B :dyy 0.5470 0.5111 -1.0836 -0.4758 0.6951 -0.1731 -0.1147
13 B :dzz -0.3596 0.0000 -2.3215 -0.3971 -0.2072 0.4217 0.0000
14 B :fxxz -0.0680 -0.0137 0.1177 0.0142 0.3022 0.2765 -0.3857
15 B :fyyz -0.0680 0.0137 0.1177 0.0142 0.3022 0.2765 0.3857
16 B :fzzz -0.1292 -0.0000 0.0327 -0.0074 0.2260 0.2243 -0.0000
17 F :s -0.0090 -0.0000 -0.0630 0.0192 0.0261 -0.0061 0.0000
18 F :s -0.1287 -0.0000 0.0763 -0.2785 0.1870 0.0064 0.0000
19 F :s -0.0609 0.0000 0.0496 -0.3122 0.2064 0.5063 0.0000
20 F :s 1.2529 -0.0000 3.2914 0.9391 0.1193 -3.0892 -0.0000
21 F :pz 0.3632 0.0000 0.0620 0.1909 -0.0397 0.5933 -0.0000
22 F :pz -0.0152 -0.0000 -0.0784 -0.4345 -1.2136 0.1542 -0.0000
23 F :pz -0.2134 -0.0000 -1.4073 1.1601 1.2807 -0.4443 0.0000
24 F :dxx -0.0048 -0.0030 0.0120 -0.0361 0.0119 0.0447 -0.0026
25 F :dyy -0.0048 0.0030 0.0120 -0.0361 0.0119 0.0447 0.0026
26 F :dzz -0.0034 0.0000 0.0067 -0.0205 0.0192 0.0421 -0.0000
27 F :dxx -0.0471 -0.0095 -0.0050 -0.2299 0.1395 0.3261 -0.1959
28 F :dyy -0.0471 0.0095 -0.0050 -0.2299 0.1395 0.3261 0.1959
29 F :dzz -0.0528 0.0000 0.1066 -0.2084 0.2388 0.5330 0.0000
30 F :fxxz -0.0054 0.0004 0.0085 0.0291 0.0856 0.0020 0.0002
31 F :fyyz -0.0054 -0.0004 0.0085 0.0291 0.0856 0.0020 -0.0002
32 F :fzzz 0.0013 0.0000 -0.0044 0.0305 0.0728 -0.0163 -0.0000
Orbital 15
1 B :s 0.1926
2 B :s 0.2633
3 B :s -3.2978
4 B :s 2.8868
5 B :pz 2.6361
6 B :pz -8.3793
7 B :pz -0.8371
8 B :dxx -0.4046
9 B :dyy -0.4046
10 B :dzz -0.7004
11 B :dxx -1.0314
12 B :dyy -1.0314
13 B :dzz -2.6784
14 B :fxxz 0.1891
15 B :fyyz 0.1891
16 B :fzzz 0.1483
17 F :s -0.3953
18 F :s -1.6586
19 F :s -0.9652
20 F :s 12.8247
21 F :pz 0.1702
22 F :pz -0.3049
23 F :pz -3.4692
24 F :dxx -0.0429
25 F :dyy -0.0429
26 F :dzz -0.0667
27 F :dxx -0.7932
28 F :dyy -0.7932
29 F :dzz -0.6719
30 F :fxxz 0.0362
31 F :fyyz 0.0362
32 F :fzzz 0.0115
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
2 B :px 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
3 B :px 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
4 B :dxz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
5 B :dxz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
6 B :fxxx -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
7 B :fxyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
8 B :fxzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
9 F :px -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
10 F :px -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
11 F :px 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
12 F :dxz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
13 F :dxz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
14 F :fxxx 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
15 F :fxyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
16 F :fxzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
Orbital 8 9 10 11
1 B :px 0.3428 -0.4343 -0.3103 -0.2899
2 B :px -0.2930 0.4848 5.5898 0.0969
3 B :px 0.0026 0.2317 -0.6057 -0.0959
4 B :dxz -0.9315 -0.3645 -0.0162 -0.7929
5 B :dxz 0.7756 0.6889 0.1968 -0.5462
6 B :fxxx 0.0696 -0.1509 -0.8718 0.0130
7 B :fxyy 0.0696 -0.1509 -0.8718 0.0130
8 B :fxzz -0.0172 0.7616 -0.7389 -0.6802
9 F :px 0.3415 0.0386 0.0718 1.0669
10 F :px 0.1013 -0.6387 0.0171 -1.3665
11 F :px -0.7152 -0.5776 -0.3525 1.0239
12 F :dxz 0.0151 -0.0298 0.0018 0.0056
13 F :dxz 0.3784 0.0099 0.0567 -1.3614
14 F :fxxx -0.0026 0.0421 0.0019 0.1091
15 F :fxyy -0.0026 0.0421 0.0019 0.1091
16 F :fxzz 0.0013 0.0150 0.0046 0.1107
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
2 B :py 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
3 B :py 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
4 B :dyz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
5 B :dyz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
6 B :fxxy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
7 B :fyyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
8 B :fyzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
9 F :py -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
10 F :py -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
11 F :py 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
12 F :dyz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
13 F :dyz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
14 F :fxxy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
15 F :fyyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
16 F :fyzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
Orbital 8 9 10 11
1 B :py 0.3428 -0.4343 -0.3103 -0.2899
2 B :py -0.2930 0.4848 5.5898 0.0969
3 B :py 0.0026 0.2317 -0.6057 -0.0959
4 B :dyz -0.9315 -0.3645 -0.0162 -0.7929
5 B :dyz 0.7756 0.6889 0.1968 -0.5462
6 B :fxxy 0.0696 -0.1509 -0.8718 0.0130
7 B :fyyy 0.0696 -0.1509 -0.8718 0.0130
8 B :fyzz -0.0172 0.7616 -0.7389 -0.6802
9 F :py 0.3415 0.0386 0.0718 1.0669
10 F :py 0.1013 -0.6387 0.0171 -1.3665
11 F :py -0.7152 -0.5776 -0.3525 1.0239
12 F :dyz 0.0151 -0.0298 0.0018 0.0056
13 F :dyz 0.3784 0.0099 0.0567 -1.3614
14 F :fxxy -0.0026 0.0421 0.0019 0.1091
15 F :fyyy -0.0026 0.0421 0.0019 0.1091
16 F :fyzz 0.0013 0.0150 0.0046 0.1107
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0497 -0.2330 1.1625 -0.1677 0.0981 0.0346
2 B :dxy -1.0221 0.2295 -0.5972 -0.1015 -0.0105 0.0666
3 B :fxyz -0.0273 -0.7714 -0.2387 -0.6992 0.1664 0.1452
4 F :dxy -0.0061 -0.0052 -0.0018 -0.0069 -0.1114 1.1661
5 F :dxy -0.0189 -0.3918 0.0182 1.0155 -0.0167 -0.6559
6 F :fxyz 0.0009 0.0004 -0.0124 0.0063 1.0096 0.1216
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:49:00 2019
Host name : nazare040.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 -26.3901
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6970
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 : -124.4783591460592476
Iter. 1: Coupled cluster CC2 energy : -124.4781474597171496
Iter. 2: Coupled cluster CC2 energy : -124.4820234393640845
Iter. 3: Coupled cluster CC2 energy : -124.4832805223333168
Iter. 4: Coupled cluster CC2 energy : -124.4831799108733463
Iter. 5: Coupled cluster CC2 energy : -124.4831794292254017
Iter. 6: Coupled cluster CC2 energy : -124.4831883915625781
Iter. 7: Coupled cluster CC2 energy : -124.4831889118782016
Iter. 8: Coupled cluster CC2 energy : -124.4831887525020164
Iter. 9: Coupled cluster CC2 energy : -124.4831887642237547
Iter. 10: Coupled cluster CC2 energy : -124.4831887877595449
Iter. 11: Coupled cluster CC2 energy : -124.4831887903504821
CC2 energy converged to within 0.10D-07 is -124.483188790350
Final 2-norm of the CC vector function: 1.97747391D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total MP2 energy: -124.4783591461
Total CC2 energy: -124.4831887904
+--------------------------------------------+
! 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. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508065626 9.5459321592
2 0.4117372499 11.2039404998
3 0.4695031384 12.7758302868
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.132382227716377
@@ 1 2 -124.071451540477653
@@ 1 3 -124.013685651950283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2952 %
Double Excitation Contribution : 2.7048 %
||T1||/||T2|| : 5.9976
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 | | 0.952770 |
| 1 1 | 2 3 | 56 | | -0.204274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068280 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.056957 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.036675 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043129 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.034564 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.034564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5356 %
Double Excitation Contribution : 2.4644 %
||T1||/||T2|| : 6.2911
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 | | 0.207048 |
| 1 1 | 2 3 | 56 | | 0.954459 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042189 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.077997 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.052892 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.052893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7885 %
Double Excitation Contribution : 5.2115 %
||T1||/||T2|| : 4.2648
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 | | 0.643721 |
| 2 2 | 2 1 | 83 | | 0.234184 |
| 3 3 | 1 1 | 97 | | -0.643722 |
| 3 3 | 2 1 | 98 | | -0.234192 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.070473 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.055338 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.070472 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.055340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045657
--------------------------
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. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3118028967 8.4845884200
2 0.3583668271 9.7516574213
3 0.4411639345 12.0046813201
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.171385893647653
@@ 1 2 -124.124821963213407
@@ 1 3 -124.042024855891853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4308 %
Double Excitation Contribution (+/-): 0.1395 % / 0.4297 %
||T1||/||T2|| : 13.2166
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 | | 0.955673 |
| 1 1 | 3 3 | 57 | | 0.264773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027039 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6619 %
Double Excitation Contribution (+/-): 0.0605 % / 0.2776 %
||T1||/||T2|| : 17.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.983102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.021754 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.013085 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.016635 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.012054 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.012053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199662
Printed all double excitations greater than 0.011629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3546 %
Double Excitation Contribution (+/-): 0.7950 % / 0.8504 %
||T1||/||T2|| : 7.7315
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 | | 0.644672 |
| 2 2 | 2 1 | 83 | | 0.246186 |
| 3 3 | 1 1 | 97 | | 0.644732 |
| 3 3 | 2 1 | 98 | | 0.246191 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025654
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457384332 6.6868829215
2 0.4340403159 11.8108377997
3 0.5726176436 15.5817187048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.237450357130299
@@ 2 2 -124.049148474407843
@@ 2 3 -123.910571146771915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1892 %
Double Excitation Contribution : 2.8108 %
||T1||/||T2|| : 5.8802
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 | | 0.945983 |
| 2 1 | 2 3 | 32 | | 0.244844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045482 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037418 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8678 %
Double Excitation Contribution : 3.1322 %
||T1||/||T2|| : 5.5612
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 | | -0.252838 |
| 2 1 | 2 3 | 32 | | 0.940275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.038932 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.044135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9068 %
Double Excitation Contribution : 6.0932 %
||T1||/||T2|| : 3.9258
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 | | -0.233655 |
| 2 1 | 1 2 | 16 | | -0.880653 |
| 2 1 | 2 2 | 17 | | -0.294354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089065 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.055141 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.052138 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049369
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344138020 3.6575856094
2 0.4148895703 11.2897195018
3 0.5491760664 14.9438409405
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.348774988348410
@@ 2 2 -124.068299220063068
@@ 2 3 -123.934012723994812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7046 %
Double Excitation Contribution (+/-): 0.0634 % / 0.2321 %
||T1||/||T2|| : 18.3714
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 | | 0.904047 |
| 2 1 | 2 3 | 32 | | 0.417535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199704
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4783 %
Double Excitation Contribution (+/-): 0.0905 % / 0.4312 %
||T1||/||T2|| : 13.8086
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 | | -0.413443 |
| 2 1 | 2 3 | 32 | | 0.900054 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016485 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024393 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.025166 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9538 %
Double Excitation Contribution (+/-): 0.6458 % / 1.4004 %
||T1||/||T2|| : 6.9189
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 | | -0.909496 |
| 2 1 | 2 2 | 17 | | -0.364270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038845 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036335 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028609
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457384332 6.6868829215
2 0.4340403159 11.8108377997
3 0.5726176436 15.5817187048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.237450357130299
@@ 3 2 -124.049148474407858
@@ 3 3 -123.910571146771915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1892 %
Double Excitation Contribution : 2.8108 %
||T1||/||T2|| : 5.8802
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 | | 0.945983 |
| 3 1 | 2 3 | 32 | | 0.244844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045482 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037418 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8678 %
Double Excitation Contribution : 3.1322 %
||T1||/||T2|| : 5.5612
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 | | -0.252838 |
| 3 1 | 2 3 | 32 | | 0.940275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.038932 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.044135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9068 %
Double Excitation Contribution : 6.0932 %
||T1||/||T2|| : 3.9258
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 | | -0.233655 |
| 3 1 | 1 2 | 16 | | -0.880653 |
| 3 1 | 2 2 | 17 | | -0.294354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079955 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089065 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.055141 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.052138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049369
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344138020 3.6575856094
2 0.4148895703 11.2897195018
3 0.5491760664 14.9438409405
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.348774988348424
@@ 3 2 -124.068299220063068
@@ 3 3 -123.934012723994812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7046 %
Double Excitation Contribution (+/-): 0.0634 % / 0.2321 %
||T1||/||T2|| : 18.3714
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 | | 0.904047 |
| 3 1 | 2 3 | 32 | | 0.417535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199704
Printed all double excitations greater than 0.010870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4783 %
Double Excitation Contribution (+/-): 0.0905 % / 0.4312 %
||T1||/||T2|| : 13.8086
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 | | -0.413443 |
| 3 1 | 2 3 | 32 | | 0.900054 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016485 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024393 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.025166 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9538 %
Double Excitation Contribution (+/-): 0.6458 % / 1.4004 %
||T1||/||T2|| : 6.9189
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 | | -0.909496 |
| 3 1 | 2 2 | 17 | | -0.364270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040612 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038845 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028609
*******************************************************************************
--------------------------
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. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4689018614 12.7594687061
2 0.4695026843 12.7758179298
3 0.6267969689 17.0560131418
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.014286928995915
@@ 4 2 -124.013686106060263
@@ 4 3 -123.856391821472471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2890 %
Double Excitation Contribution : 5.7110 %
||T1||/||T2|| : 4.0633
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 | | -0.641369 |
| 2 3 | 2 1 | 35 | | -0.234126 |
| 3 2 | 1 1 | 19 | | 0.641369 |
| 3 2 | 2 1 | 20 | | 0.234126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064119 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.064119 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.064119 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.064119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194205
Printed all double excitations greater than 0.047795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7094 %
Double Excitation Contribution : 6.2906 %
||T1||/||T2|| : 3.8596
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 | | 0.640049 |
| 2 3 | 2 1 | 35 | | 0.232845 |
| 3 2 | 1 1 | 19 | | 0.640049 |
| 3 2 | 2 1 | 20 | | 0.232845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073438 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.066698 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073438 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.066698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4577 %
Double Excitation Contribution : 6.5423 %
||T1||/||T2|| : 3.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.964648 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.193360 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058772 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.058772 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060056 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.066424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.193347
Printed all double excitations greater than 0.051156
*******************************************************************************
--------------------------
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. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4556962950 12.4001269653
2 0.4681227730 12.7382686337
3 0.6122226595 16.6594260107
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.027492495386355
@@ 4 2 -124.015066017344552
@@ 4 3 -123.870966130813642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution (+/-): 0.4862 % / 1.3137 %
||T1||/||T2|| : 7.3863
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 | | 0.648927 |
| 2 3 | 2 1 | 35 | | 0.241681 |
| 3 2 | 1 1 | 19 | | 0.648927 |
| 3 2 | 2 1 | 20 | | 0.241681 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.030691 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.027289 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.030691 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.027289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9613 %
Double Excitation Contribution (+/-): 0.5165 % / 1.5221 %
||T1||/||T2|| : 6.9319
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 | | 0.654104 |
| 2 3 | 2 1 | 35 | | 0.237498 |
| 3 2 | 1 1 | 19 | | -0.654104 |
| 3 2 | 2 1 | 20 | | -0.237498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.036113 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029223 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036113 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.029223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.0667 % / 0.3493 %
||T1||/||T2|| : 15.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.993014 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021198 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020135 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.019722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012900
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 : -124.4831887903504821
Iter. 1: Coupled cluster CCSD energy : -124.4814737403788172
Iter. 2: Coupled cluster CCSD energy : -124.4896394847010015
Iter. 3: Coupled cluster CCSD energy : -124.4908403851443381
Iter. 4: Coupled cluster CCSD energy : -124.4904566238425900
Iter. 5: Coupled cluster CCSD energy : -124.4905091884991037
Iter. 6: Coupled cluster CCSD energy : -124.4904854495775766
Iter. 7: Coupled cluster CCSD energy : -124.4904847000148607
Iter. 8: Coupled cluster CCSD energy : -124.4904847061198581
CCSD energy converged to within 0.10D-07 is -124.490484706120
Final 2-norm of the CC vector function: 2.15328970D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.4831887904
Total CCSD energy: -124.4904847061
+--------------------------------------------+
! 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 0.3533607015 9.6154338137
2 0.4066311244 11.0649957575
3 0.4384487589 11.9307976344
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.137124004600437
@@ 1 2 -124.083853581728391
@@ 1 3 -124.052035947234074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3757 %
Double Excitation Contribution : 4.6243 %
||T1||/||T2|| : 4.5415
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 | | 0.944713 |
| 1 1 | 2 3 | 56 | | -0.201593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.085795 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.068895 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.077137 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.055202 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047574 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7382 %
Double Excitation Contribution : 8.2618 %
||T1||/||T2|| : 3.3322
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 | | 0.203292 |
| 1 1 | 2 3 | 56 | | 0.921930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063407 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.103693 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.137022 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.137022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191560
Printed all double excitations greater than 0.057487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9923 %
Double Excitation Contribution : 57.0077 %
||T1||/||T2|| : 0.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.320176 |
| 2 2 | 1 1 | 82 | | 0.373521 |
| 2 2 | 2 1 | 83 | | 0.143911 |
| 3 3 | 1 1 | 97 | | -0.373521 |
| 3 3 | 2 1 | 98 | | -0.143911 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.374479 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.350058 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.374479 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.350058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.131137
Printed all double excitations greater than 0.151007
--------------------------
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 0.3170341787 8.6269388441
2 0.3647712870 9.9259316399
3 0.4439232028 12.0797648314
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.173450527426155
@@ 1 2 -124.125713419097053
@@ 1 3 -124.046561503307927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0237 %
Double Excitation Contribution (+/-): 0.1638 % / 0.8125 %
||T1||/||T2|| : 10.0709
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 | | 0.955976 |
| 1 1 | 3 3 | 57 | | 0.259381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.035009 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038033 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.021236 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.021236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6430 %
||T1||/||T2|| : 11.8756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032808 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022270 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.027315 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.027315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2267 %
Double Excitation Contribution (+/-): 0.6968 % / 1.0765 %
||T1||/||T2|| : 7.4426
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 | | 0.640166 |
| 2 2 | 2 1 | 83 | | 0.252018 |
| 3 3 | 1 1 | 97 | | 0.640207 |
| 3 3 | 2 1 | 98 | | 0.252034 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026633
*******************************************************************************
--------------------------
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 0.2457116175 6.6861532294
2 0.4307810533 11.7221487505
3 0.5807478030 15.8029515973
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.244773088593149
@@ 2 2 -124.059703652862865
@@ 2 3 -123.909736903090931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8452 %
Double Excitation Contribution : 5.1548 %
||T1||/||T2|| : 4.2895
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 | | 0.933229 |
| 2 1 | 2 3 | 32 | | 0.247321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062040 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.049705 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3787 %
Double Excitation Contribution : 8.6213 %
||T1||/||T2|| : 3.2556
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 | | -0.243235 |
| 2 1 | 2 3 | 32 | | 0.912522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.073269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191184
Printed all double excitations greater than 0.058724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7397 %
Double Excitation Contribution : 12.2603 %
||T1||/||T2|| : 2.6751
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 | | -0.438621 |
| 2 1 | 1 2 | 16 | | -0.767430 |
| 2 1 | 2 2 | 17 | | -0.272211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.080217 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.129710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187339
Printed all double excitations greater than 0.070029
*******************************************************************************
--------------------------
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 0.1403902964 3.8202142940
2 0.4182772465 11.3819028616
3 0.5583827519 15.1943675994
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.350094409746404
@@ 2 2 -124.072207459589805
@@ 2 3 -123.932101954174072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4945 %
Double Excitation Contribution (+/-): 0.0671 % / 0.4384 %
||T1||/||T2|| : 14.0291
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 | | 0.903231 |
| 2 1 | 2 3 | 32 | | 0.416904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9456 %
Double Excitation Contribution (+/-): 0.1056 % / 0.9488 %
||T1||/||T2|| : 9.6873
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 | | -0.410821 |
| 2 1 | 2 3 | 32 | | 0.898876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027122 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042552 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038615 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.035750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8452 %
Double Excitation Contribution (+/-): 0.5166 % / 1.6382 %
||T1||/||T2|| : 6.7385
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 | | -0.901360 |
| 2 1 | 2 2 | 17 | | -0.376263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029358
*******************************************************************************
--------------------------
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 0.2457116175 6.6861532294
2 0.4307810533 11.7221487505
3 0.5807478030 15.8029515973
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.244773088593149
@@ 3 2 -124.059703652862851
@@ 3 3 -123.909736903090931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8452 %
Double Excitation Contribution : 5.1548 %
||T1||/||T2|| : 4.2895
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 | | 0.933229 |
| 3 1 | 2 3 | 32 | | 0.247321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062040 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.049705 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3787 %
Double Excitation Contribution : 8.6213 %
||T1||/||T2|| : 3.2556
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 | | -0.243235 |
| 3 1 | 2 3 | 32 | | 0.912522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.073269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191184
Printed all double excitations greater than 0.058724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7397 %
Double Excitation Contribution : 12.2603 %
||T1||/||T2|| : 2.6751
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 | | -0.438621 |
| 3 1 | 1 2 | 16 | | -0.767430 |
| 3 1 | 2 2 | 17 | | -0.272211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.080217 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.129710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.187339
Printed all double excitations greater than 0.070029
*******************************************************************************
--------------------------
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 0.1403902964 3.8202142940
2 0.4182772465 11.3819028616
3 0.5583827519 15.1943675994
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.350094409746404
@@ 3 2 -124.072207459589791
@@ 3 3 -123.932101954174072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4945 %
Double Excitation Contribution (+/-): 0.0671 % / 0.4384 %
||T1||/||T2|| : 14.0291
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 | | 0.903231 |
| 3 1 | 2 3 | 32 | | 0.416904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9456 %
Double Excitation Contribution (+/-): 0.1056 % / 0.9488 %
||T1||/||T2|| : 9.6873
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 | | -0.410821 |
| 3 1 | 2 3 | 32 | | 0.898876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027122 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042552 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038615 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.035750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8452 %
Double Excitation Contribution (+/-): 0.5166 % / 1.6382 %
||T1||/||T2|| : 6.7385
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 | | -0.901360 |
| 3 1 | 2 2 | 17 | | -0.376263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029358
*******************************************************************************
--------------------------
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 0.4384495376 11.9308188244
2 0.4752932300 12.9333866933
3 0.4915732461 13.3763884666
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.052035168515815
@@ 4 2 -124.015191476142093
@@ 4 3 -123.998911460034407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3734 %
Double Excitation Contribution : 66.6266 %
||T1||/||T2|| : 0.7077
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 | | 0.329083 |
| 2 3 | 2 1 | 35 | | 0.126815 |
| 3 2 | 1 1 | 19 | | 0.329083 |
| 3 2 | 2 1 | 20 | | 0.126815 |
| 4 1 | 1 3 | 13 | | 0.282102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.659823 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.308410 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.308410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.115539
Printed all double excitations greater than 0.163250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8712 %
Double Excitation Contribution : 6.1288 %
||T1||/||T2|| : 3.9136
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 | | -0.636237 |
| 2 3 | 2 1 | 35 | | -0.240376 |
| 3 2 | 1 1 | 19 | | 0.636237 |
| 3 2 | 2 1 | 20 | | 0.240376 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.053112 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.053112 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053112 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.053112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3867 %
Double Excitation Contribution : 30.6133 %
||T1||/||T2|| : 1.5055
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 | | 0.525875 |
| 2 3 | 2 1 | 35 | | 0.196460 |
| 3 2 | 1 1 | 19 | | 0.525875 |
| 3 2 | 2 1 | 20 | | 0.196460 |
| 4 1 | 1 3 | 13 | | -0.232825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.421932 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.191508 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.191508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.166597
Printed all double excitations greater than 0.110659
*******************************************************************************
--------------------------
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 0.4325122518 11.7692570601
2 0.4604425560 12.5292792992
3 0.4893046963 13.3146580857
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.057972454290095
@@ 4 2 -124.030042150071608
@@ 4 3 -124.001180009860008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1708 %
Double Excitation Contribution (+/-): 0.7212 % / 44.1080 %
||T1||/||T2|| : 1.1094
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 | | 0.487750 |
| 2 3 | 2 1 | 35 | | 0.186286 |
| 3 2 | 1 1 | 19 | | -0.487750 |
| 3 2 | 2 1 | 20 | | -0.186286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.532202 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.255960 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.255960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.148554
Printed all double excitations greater than 0.133909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1050 %
Double Excitation Contribution (+/-): 0.4513 % / 1.4437 %
||T1||/||T2|| : 7.1952
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 | | 0.644739 |
| 2 3 | 2 1 | 35 | | 0.248308 |
| 3 2 | 1 1 | 19 | | 0.644739 |
| 3 2 | 2 1 | 20 | | 0.248308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008000 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008000 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006348 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010572 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014451 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007436 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.008238 |
| 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | -0.005542 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005769 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.005904 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.015306 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008461 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.015306 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008461 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005769 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.005904 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006348 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007436 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010572 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014451 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.008238 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | -0.005542 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.009154 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.012485 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.005650 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.007448 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.010494 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.012732 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.025810 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.011733 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015932 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011566 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014142 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.005614 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011789 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009352 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006473 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.005675 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008916 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.006033 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.005650 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.007448 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.010494 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.012732 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.020573 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010176 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012923 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012861 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.025810 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.011733 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015932 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.006525 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008474 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006673 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006821 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.006033 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017569 |
| 3 1 2 1 | 4 17 1 2 | 22 44 | (-) 8170 | 0.005789 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.020573 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010176 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009625 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012923 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.006525 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009782 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006040 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006057 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005827 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008775 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.019490 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.019545 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.019863 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.014070 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010666 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008566 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007498 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007812 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006002 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008252 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.006047 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.005701 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017569 |
| 3 1 2 1 | 4 25 1 3 | 22 79 | (-) 9850 | 0.005789 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009782 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006040 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006057 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006821 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005827 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008775 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.019490 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.019545 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.019863 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.014070 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010666 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008566 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007498 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007812 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006002 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008252 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.006047 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.005701 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010638 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012861 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008474 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006673 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.009154 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.012485 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011566 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014142 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.005614 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011789 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009352 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006473 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005675 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008916 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009625 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.005506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2702 %
Double Excitation Contribution (+/-): 0.4608 % / 10.2689 %
||T1||/||T2|| : 2.8844
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 | | 0.620209 |
| 2 3 | 2 1 | 35 | | 0.233099 |
| 3 2 | 1 1 | 19 | | -0.620209 |
| 3 2 | 2 1 | 20 | | -0.233099 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.240611 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.113141 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.113141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065513
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 : -124.4904847061198581
Iter. 1: Coupled cluster CC3 energy : -124.5019324385747836
Iter. 2: Coupled cluster CC3 energy : -124.5015706752461995
Iter. 3: Coupled cluster CC3 energy : -124.5020731686439035
Iter. 4: Coupled cluster CC3 energy : -124.5022107949167349
Iter. 5: Coupled cluster CC3 energy : -124.5021947628740122
Iter. 6: Coupled cluster CC3 energy : -124.5021937306833024
Iter. 7: Coupled cluster CC3 energy : -124.5021945739072322
Iter. 8: Coupled cluster CC3 energy : -124.5021942855992165
Iter. 9: Coupled cluster CC3 energy : -124.5021942899355736
CC3 energy converged to within 0.10D-07 is -124.502194289936
Final 2-norm of the CC vector function: 1.13158224D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.4904847061
Total CC3 energy: -124.5021942899
+--------------------------------------------+
! 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= 0.438449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3467887973 9.4366032028
2 0.4023755842 10.9491966178
3 0.4138979001 11.2627347830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.155405492645002
@@ 1 2 -124.099818705755467
@@ 1 3 -124.088296389845965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3530 %
Double Excitation Contribution : 5.6470 %
||T1||/||T2|| : 4.0876
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 | | 0.941801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093859 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071293 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078845 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058238 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049233 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059571 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049233 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194271
Printed all double excitations greater than 0.047527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9696 %
Double Excitation Contribution : 11.0304 %
||T1||/||T2|| : 2.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.912038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106451 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077657 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163584 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077657 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.188647
Printed all double excitations greater than 0.066424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8101 %
Double Excitation Contribution : 73.1899 %
||T1||/||T2|| : 0.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.316182 |
| 2 2 | 1 1 | 82 | | 0.265180 |
| 2 2 | 2 1 | 83 | | 0.104467 |
| 3 3 | 1 1 | 97 | | -0.265180 |
| 3 3 | 2 1 | 98 | | -0.104467 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.432171 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396129 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.432171 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.103557
Printed all double excitations greater than 0.171102
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= 0.413898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346898 9.439585
2 0.402437 10.950878
3 0.414133 11.269146
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= 0.414133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346898 9.439563
2 0.402437 10.950866
3 0.414132 11.269097
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.088062589990386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3638 %
Double Excitation Contribution : 5.6362 %
||T1||/||T2|| : 4.0918
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 | | 0.941819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093768 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071249 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078838 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058208 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049119 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059454 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049119 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9840 %
Double Excitation Contribution : 11.0160 %
||T1||/||T2|| : 2.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.912035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106405 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077561 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163487 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077561 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.188663
Printed all double excitations greater than 0.066381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8777 %
Double Excitation Contribution : 73.1223 %
||T1||/||T2|| : 0.6063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.316479 |
| 2 2 | 1 1 | 82 | | 0.265578 |
| 2 2 | 2 1 | 83 | | 0.104615 |
| 3 3 | 1 1 | 97 | | -0.265578 |
| 3 3 | 2 1 | 98 | | -0.104615 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.431904 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396035 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.431904 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.103687
Printed all double excitations greater than 0.171023
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= 0.402437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346947 9.440899
2 0.402468 10.951702
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.099726618667759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3675 %
Double Excitation Contribution : 5.6325 %
||T1||/||T2|| : 4.0932
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 | | 0.941818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093740 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071234 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078837 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058199 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049077 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059413 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049077 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194286
Printed all double excitations greater than 0.047466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0027 %
Double Excitation Contribution : 10.9973 %
||T1||/||T2|| : 2.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.912099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106390 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077383 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163334 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077383 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.188682
Printed all double excitations greater than 0.066324
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347181 9.447285
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347181 9.447264
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.155013710024861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3927 %
Double Excitation Contribution : 5.6073 %
||T1||/||T2|| : 4.1029
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 | | 0.941912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093575 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071183 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078818 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058155 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.048759 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059112 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.048759 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047359
--------------------------
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= 0.443923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3111054904 8.4656110294
2 0.3630583487 9.8793202165
3 0.4421324840 12.0310368927
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.191088799525716
@@ 1 2 -124.139135941256740
@@ 1 3 -124.060061805978151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.2174 % / 1.0070 %
||T1||/||T2|| : 8.9817
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 | | 0.956882 |
| 1 1 | 3 3 | 57 | | 0.252504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036711 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1675 %
Double Excitation Contribution (+/-): 0.0808 % / 0.7517 %
||T1||/||T2|| : 10.9141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982240 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3649 %
Double Excitation Contribution (+/-): 1.1634 % / 1.4717 %
||T1||/||T2|| : 6.0786
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 | | 0.636167 |
| 2 2 | 2 1 | 83 | | 0.254011 |
| 3 3 | 1 1 | 97 | | 0.636199 |
| 3 3 | 2 1 | 98 | | 0.254024 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032466
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= 0.442132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311110 8.465746
2 0.363060 9.879369
3 0.442125 12.030840
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.060069036943744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.2174 % / 1.0070 %
||T1||/||T2|| : 8.9817
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 | | 0.956882 |
| 1 1 | 3 3 | 57 | | 0.252504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036710 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1675 %
Double Excitation Contribution (+/-): 0.0808 % / 0.7517 %
||T1||/||T2|| : 10.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3649 %
Double Excitation Contribution (+/-): 1.1634 % / 1.4717 %
||T1||/||T2|| : 6.0786
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 | | 0.636167 |
| 2 2 | 2 1 | 83 | | 0.254011 |
| 3 3 | 1 1 | 97 | | 0.636199 |
| 3 3 | 2 1 | 98 | | 0.254024 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032466
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= 0.363060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311426 8.474339
2 0.363187 9.882823
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= 0.363187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311426 8.474330
2 0.363187 9.882820
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.139007331419080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7842 %
Double Excitation Contribution (+/-): 0.2154 % / 1.0004 %
||T1||/||T2|| : 9.0138
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 | | 0.956876 |
| 1 1 | 3 3 | 57 | | 0.252672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036632 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039521 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022345 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026345 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022345 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.0802 % / 0.7486 %
||T1||/||T2|| : 10.9388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034485 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022961 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029464 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018208
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311618 8.479556
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311617 8.479543
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 -124.190576803680699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7895 %
Double Excitation Contribution (+/-): 0.2143 % / 0.9962 %
||T1||/||T2|| : 9.0337
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 | | 0.956845 |
| 1 1 | 3 3 | 57 | | 0.252876 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036601 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039501 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022217 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026232 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022217 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022005
*******************************************************************************
--------------------------
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= 0.580748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429103030 6.6099255839
2 0.4268988260 11.6165079738
3 0.5684592349 15.4685626483
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.259283986919542
@@ 2 2 -124.075295463907167
@@ 2 3 -123.933735055045744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1177 %
Double Excitation Contribution : 5.8823 %
||T1||/||T2|| : 4.0000
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 | | 0.932105 |
| 2 1 | 2 3 | 32 | | 0.238089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063446 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050751 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7158 %
Double Excitation Contribution : 10.2842 %
||T1||/||T2|| : 2.9536
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 | | -0.231310 |
| 2 1 | 2 3 | 32 | | 0.906424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064610 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189437
Printed all double excitations greater than 0.064138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7914 %
Double Excitation Contribution : 28.2086 %
||T1||/||T2|| : 1.5953
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 | | -0.325731 |
| 2 1 | 1 2 | 16 | | -0.718436 |
| 2 1 | 2 2 | 17 | | -0.266647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146877 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.169460
Printed all double excitations greater than 0.106224
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= 0.568459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242946 6.610885
2 0.426934 11.617453
3 0.568551 15.471046
Converged root to diff. -0.000091 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.933643788510338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1213 %
Double Excitation Contribution : 5.8787 %
||T1||/||T2|| : 4.0013
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 | | 0.932109 |
| 2 1 | 2 3 | 32 | | 0.238135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063442 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050744 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7218 %
Double Excitation Contribution : 10.2782 %
||T1||/||T2|| : 2.9545
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 | | -0.231379 |
| 2 1 | 2 3 | 32 | | 0.906439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064611 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189443
Printed all double excitations greater than 0.064119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8862 %
Double Excitation Contribution : 28.1138 %
||T1||/||T2|| : 1.5991
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 | | -0.326063 |
| 2 1 | 1 2 | 16 | | -0.718895 |
| 2 1 | 2 2 | 17 | | -0.266785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146335 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.169571
Printed all double excitations greater than 0.106045
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= 0.426934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243327 6.621265
2 0.427307 11.627622
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= 0.427307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243326 6.621242
2 0.427306 11.627600
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.074887837220857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1614 %
Double Excitation Contribution : 5.8386 %
||T1||/||T2|| : 4.0159
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 | | 0.932164 |
| 2 1 | 2 3 | 32 | | 0.238678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063359 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050679 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8167 %
Double Excitation Contribution : 10.1833 %
||T1||/||T2|| : 2.9698
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 | | -0.232159 |
| 2 1 | 2 3 | 32 | | 0.906751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064168 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189543
Printed all double excitations greater than 0.063823
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243759 6.633031
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243759 6.633008
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 -124.258435737629256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2072 %
Double Excitation Contribution : 5.7928 %
||T1||/||T2|| : 4.0327
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 | | 0.932244 |
| 2 1 | 2 3 | 32 | | 0.239230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063271 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050551 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048136
*******************************************************************************
--------------------------
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= 0.558383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1402053514 3.8151816843
2 0.4146599129 11.2834702055
3 0.5499166268 14.9639926142
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.361988938571699
@@ 2 2 -124.087534377068607
@@ 2 3 -123.952277663176602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3922 %
Double Excitation Contribution (+/-): 0.0830 % / 0.5248 %
||T1||/||T2|| : 12.7881
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 | | 0.905621 |
| 2 1 | 2 3 | 32 | | 0.410841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7139 %
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
||T1||/||T2|| : 8.7608
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 | | -0.402511 |
| 2 1 | 2 3 | 32 | | 0.901605 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035823 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045770 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039318 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8251 %
Double Excitation Contribution (+/-): 1.4835 % / 4.6914 %
||T1||/||T2|| : 3.8980
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 | | -0.881881 |
| 2 1 | 2 2 | 17 | | -0.373037 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.069670 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084844 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.100507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049699
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= 0.549917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140217 3.815492
2 0.414675 11.283878
3 0.549971 14.965472
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.952223297722639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3924 %
Double Excitation Contribution (+/-): 0.0829 % / 0.5247 %
||T1||/||T2|| : 12.7896
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 | | 0.905613 |
| 2 1 | 2 3 | 32 | | 0.410860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7139 %
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
||T1||/||T2|| : 8.7611
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 | | -0.402545 |
| 2 1 | 2 3 | 32 | | 0.901590 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035822 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045771 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039321 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8812 %
Double Excitation Contribution (+/-): 1.4689 % / 4.6499 %
||T1||/||T2|| : 3.9170
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 | | -0.882150 |
| 2 1 | 2 2 | 17 | | -0.373139 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.068968 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084193 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.099682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049472
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= 0.414675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140424 3.821119
2 0.415046 11.293977
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= 0.415046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140423 3.821109
2 0.415045 11.293962
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 -124.087148813626484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3972 %
Double Excitation Contribution (+/-): 0.0822 % / 0.5207 %
||T1||/||T2|| : 12.8406
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 | | 0.905471 |
| 2 1 | 2 3 | 32 | | 0.411210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.1433 % / 1.1284 %
||T1||/||T2|| : 8.8112
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 | | -0.403172 |
| 2 1 | 2 3 | 32 | | 0.901378 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035300 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045648 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039293 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140778 3.830777
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140778 3.830769
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 -124.361416106229100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4057 %
Double Excitation Contribution (+/-): 0.0809 % / 0.5134 %
||T1||/||T2|| : 12.9326
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 | | 0.905240 |
| 2 1 | 2 3 | 32 | | 0.411785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
*******************************************************************************
--------------------------
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= 0.580748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2429103030 6.6099255839
2 0.4268988260 11.6165079738
3 0.5684592349 15.4685626483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.259283986919542
@@ 3 2 -124.075295463907153
@@ 3 3 -123.933735055045744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1177 %
Double Excitation Contribution : 5.8823 %
||T1||/||T2|| : 4.0000
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 | | 0.932105 |
| 3 1 | 2 3 | 32 | | 0.238089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063446 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050751 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7158 %
Double Excitation Contribution : 10.2842 %
||T1||/||T2|| : 2.9536
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 | | -0.231310 |
| 3 1 | 2 3 | 32 | | 0.906424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064610 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189437
Printed all double excitations greater than 0.064138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7914 %
Double Excitation Contribution : 28.2086 %
||T1||/||T2|| : 1.5953
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 | | -0.325731 |
| 3 1 | 1 2 | 16 | | -0.718436 |
| 3 1 | 2 2 | 17 | | -0.266647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146877 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.169460
Printed all double excitations greater than 0.106224
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= 0.568459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242946 6.610885
2 0.426934 11.617453
3 0.568551 15.471046
Converged root to diff. -0.000091 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.933643788510324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1213 %
Double Excitation Contribution : 5.8787 %
||T1||/||T2|| : 4.0013
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 | | 0.932109 |
| 3 1 | 2 3 | 32 | | 0.238135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063442 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050744 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7218 %
Double Excitation Contribution : 10.2782 %
||T1||/||T2|| : 2.9545
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 | | -0.231379 |
| 3 1 | 2 3 | 32 | | 0.906439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064611 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189443
Printed all double excitations greater than 0.064119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8862 %
Double Excitation Contribution : 28.1138 %
||T1||/||T2|| : 1.5991
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 | | -0.326063 |
| 3 1 | 1 2 | 16 | | -0.718895 |
| 3 1 | 2 2 | 17 | | -0.266785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146335 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.169571
Printed all double excitations greater than 0.106045
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= 0.426934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243327 6.621265
2 0.427307 11.627622
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= 0.427307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243326 6.621242
2 0.427306 11.627600
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.074887837220842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1614 %
Double Excitation Contribution : 5.8386 %
||T1||/||T2|| : 4.0159
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 | | 0.932164 |
| 3 1 | 2 3 | 32 | | 0.238678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063359 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050679 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8167 %
Double Excitation Contribution : 10.1833 %
||T1||/||T2|| : 2.9698
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 | | -0.232159 |
| 3 1 | 2 3 | 32 | | 0.906751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064168 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189543
Printed all double excitations greater than 0.063823
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243759 6.633031
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243759 6.633008
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 -124.258435737629270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2072 %
Double Excitation Contribution : 5.7928 %
||T1||/||T2|| : 4.0327
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 | | 0.932244 |
| 3 1 | 2 3 | 32 | | 0.239230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063271 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050551 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048136
*******************************************************************************
--------------------------
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= 0.558383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1402053514 3.8151816843
2 0.4146599129 11.2834702055
3 0.5499166268 14.9639926142
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.361988938571699
@@ 3 2 -124.087534377068593
@@ 3 3 -123.952277663176602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3922 %
Double Excitation Contribution (+/-): 0.0830 % / 0.5248 %
||T1||/||T2|| : 12.7881
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 | | 0.905621 |
| 3 1 | 2 3 | 32 | | 0.410841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7139 %
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
||T1||/||T2|| : 8.7608
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 | | -0.402511 |
| 3 1 | 2 3 | 32 | | 0.901605 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022930 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035823 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045770 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039318 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8251 %
Double Excitation Contribution (+/-): 1.4835 % / 4.6914 %
||T1||/||T2|| : 3.8980
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 | | -0.881881 |
| 3 1 | 2 2 | 17 | | -0.373037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084844 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.069670 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.100507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049699
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= 0.549917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140217 3.815492
2 0.414675 11.283878
3 0.549971 14.965472
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.952223297722639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3924 %
Double Excitation Contribution (+/-): 0.0829 % / 0.5247 %
||T1||/||T2|| : 12.7896
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 | | 0.905613 |
| 3 1 | 2 3 | 32 | | 0.410860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7139 %
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
||T1||/||T2|| : 8.7611
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 | | -0.402545 |
| 3 1 | 2 3 | 32 | | 0.901590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022924 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035822 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045771 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039321 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8812 %
Double Excitation Contribution (+/-): 1.4689 % / 4.6499 %
||T1||/||T2|| : 3.9170
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 | | -0.882150 |
| 3 1 | 2 2 | 17 | | -0.373139 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084193 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.068968 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.099682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193785
Printed all double excitations greater than 0.049472
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= 0.414675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140424 3.821119
2 0.415046 11.293977
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= 0.415046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140423 3.821109
2 0.415045 11.293962
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 -124.087148813626470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3972 %
Double Excitation Contribution (+/-): 0.0822 % / 0.5207 %
||T1||/||T2|| : 12.8406
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 | | 0.905471 |
| 3 1 | 2 3 | 32 | | 0.411210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7283 %
Double Excitation Contribution (+/-): 0.1433 % / 1.1284 %
||T1||/||T2|| : 8.8112
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 | | -0.403172 |
| 3 1 | 2 3 | 32 | | 0.901378 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035300 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045648 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039293 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022554
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140778 3.830777
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140778 3.830769
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 -124.361416106229100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4057 %
Double Excitation Contribution (+/-): 0.0809 % / 0.5134 %
||T1||/||T2|| : 12.9326
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 | | 0.905240 |
| 3 1 | 2 3 | 32 | | 0.411785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015419
*******************************************************************************
--------------------------
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= 0.491573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133701577 11.2483741815
2 0.4702225653 12.7954068898
3 0.4804558182 13.0738678639
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.088824132257287
@@ 4 2 -124.031971724591671
@@ 4 3 -124.021738471773446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2298 %
Double Excitation Contribution : 80.7702 %
||T1||/||T2|| : 0.4879
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 | | 0.224271 |
| 2 3 | 2 1 | 35 | | 0.088380 |
| 3 2 | 1 1 | 19 | | 0.224271 |
| 3 2 | 2 1 | 20 | | 0.088380 |
| 4 1 | 1 3 | 13 | | 0.268332 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735939 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337054 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.087704
Printed all double excitations greater than 0.179744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7889 %
Double Excitation Contribution : 9.2111 %
||T1||/||T2|| : 3.1395
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 | | -0.623709 |
| 2 3 | 2 1 | 35 | | -0.241897 |
| 3 2 | 1 1 | 19 | | 0.623709 |
| 3 2 | 2 1 | 20 | | 0.241897 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073287 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073287 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073287 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190566
Printed all double excitations greater than 0.060700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3788 %
Double Excitation Contribution : 20.6212 %
||T1||/||T2|| : 1.9620
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 | | 0.576597 |
| 2 3 | 2 1 | 35 | | 0.222751 |
| 3 2 | 1 1 | 19 | | 0.576597 |
| 3 2 | 2 1 | 20 | | 0.222751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.289861 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127233 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.178190
Printed all double excitations greater than 0.090821
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= 0.480456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413483 11.251446
2 0.470249 12.796123
3 0.480491 13.074827
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.021703240289639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2627 %
Double Excitation Contribution : 80.7373 %
||T1||/||T2|| : 0.4885
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 | | 0.224524 |
| 2 3 | 2 1 | 35 | | 0.088472 |
| 3 2 | 1 1 | 19 | | 0.224524 |
| 3 2 | 2 1 | 20 | | 0.088472 |
| 4 1 | 1 3 | 13 | | 0.268453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735770 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337011 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.087779
Printed all double excitations greater than 0.179708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8051 %
Double Excitation Contribution : 9.1949 %
||T1||/||T2|| : 3.1425
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 | | -0.623769 |
| 2 3 | 2 1 | 35 | | -0.241906 |
| 3 2 | 1 1 | 19 | | 0.623769 |
| 3 2 | 2 1 | 20 | | 0.241906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073167 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073167 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073167 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190583
Printed all double excitations greater than 0.060646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3681 %
Double Excitation Contribution : 20.6319 %
||T1||/||T2|| : 1.9613
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 | | 0.576539 |
| 2 3 | 2 1 | 35 | | 0.222729 |
| 3 2 | 1 1 | 19 | | 0.576539 |
| 3 2 | 2 1 | 20 | | 0.222729 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.290211 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127395 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.178178
Printed all double excitations greater than 0.090845
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= 0.470249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413585 11.254232
2 0.470275 12.796821
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.031919762574574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2809 %
Double Excitation Contribution : 80.7191 %
||T1||/||T2|| : 0.4887
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 | | 0.224626 |
| 2 3 | 2 1 | 35 | | 0.088505 |
| 3 2 | 1 1 | 19 | | 0.224626 |
| 3 2 | 2 1 | 20 | | 0.088505 |
| 4 1 | 1 3 | 13 | | 0.268597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735665 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337009 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.087820
Printed all double excitations greater than 0.179688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8209 %
Double Excitation Contribution : 9.1791 %
||T1||/||T2|| : 3.1455
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 | | -0.623830 |
| 2 3 | 2 1 | 35 | | -0.241909 |
| 3 2 | 1 1 | 19 | | 0.623830 |
| 3 2 | 2 1 | 20 | | 0.241909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073061 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073061 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073061 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060594
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414138 11.269263
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414133 11.269123
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.088061637751181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4604 %
Double Excitation Contribution : 80.5396 %
||T1||/||T2|| : 0.4916
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 | | 0.226061 |
| 2 3 | 2 1 | 35 | | 0.089058 |
| 3 2 | 1 1 | 19 | | 0.226061 |
| 3 2 | 2 1 | 20 | | 0.089058 |
| 4 1 | 1 3 | 13 | | 0.269133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.734645 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.336829 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.336829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.088228
Printed all double excitations greater than 0.179488
*******************************************************************************
--------------------------
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= 0.489305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4020288059 10.9397603015
2 0.4571009729 12.4383501974
3 0.4776683707 12.9980175609
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.100165484011598
@@ 4 2 -124.045093316994567
@@ 4 3 -124.024525919205971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.6079 %
Double Excitation Contribution (+/-): 1.3195 % / 70.0726 %
||T1||/||T2|| : 0.6330
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 | | 0.350684 |
| 2 3 | 2 1 | 35 | | 0.135825 |
| 3 2 | 1 1 | 19 | | -0.350684 |
| 3 2 | 2 1 | 20 | | -0.135825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.675351 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320965 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.106973
Printed all double excitations greater than 0.168988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1353 %
Double Excitation Contribution (+/-): 0.6602 % / 2.2044 %
||T1||/||T2|| : 5.8231
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 | | 0.639718 |
| 2 3 | 2 1 | 35 | | 0.251203 |
| 3 2 | 1 1 | 19 | | 0.639718 |
| 3 2 | 2 1 | 20 | | 0.251203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036246 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9153 %
Double Excitation Contribution (+/-): 0.6828 % / 5.4019 %
||T1||/||T2|| : 3.9287
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 | | 0.634248 |
| 2 3 | 2 1 | 35 | | 0.245041 |
| 3 2 | 1 1 | 19 | | -0.634248 |
| 3 2 | 2 1 | 20 | | -0.245041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.136841 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063148 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193820
Printed all double excitations greater than 0.049334
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= 0.477668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402167 10.943530
2 0.457121 12.438883
3 0.477706 12.999031
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.024488671364722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.6810 %
Double Excitation Contribution (+/-): 1.3169 % / 70.0021 %
||T1||/||T2|| : 0.6342
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 | | 0.351126 |
| 2 3 | 2 1 | 35 | | 0.136011 |
| 3 2 | 1 1 | 19 | | -0.351126 |
| 3 2 | 2 1 | 20 | | -0.136011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674990 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320841 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.107109
Printed all double excitations greater than 0.168901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1400 %
Double Excitation Contribution (+/-): 0.6593 % / 2.2007 %
||T1||/||T2|| : 5.8279
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 | | 0.639739 |
| 2 3 | 2 1 | 35 | | 0.251205 |
| 3 2 | 1 1 | 19 | | 0.639739 |
| 3 2 | 2 1 | 20 | | 0.251205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036187 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9116 %
Double Excitation Contribution (+/-): 0.6819 % / 5.4065 %
||T1||/||T2|| : 3.9274
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 | | 0.634241 |
| 2 3 | 2 1 | 35 | | 0.245030 |
| 3 2 | 1 1 | 19 | | -0.634241 |
| 3 2 | 2 1 | 20 | | -0.245030 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.137057 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063257 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193816
Printed all double excitations greater than 0.049350
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= 0.457121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402403 10.949937
2 0.457149 12.439656
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.045045338191613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7792 %
Double Excitation Contribution (+/-): 1.3102 % / 69.9107 %
||T1||/||T2|| : 0.6357
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 | | 0.351730 |
| 2 3 | 2 1 | 35 | | 0.136238 |
| 3 2 | 1 1 | 19 | | -0.351730 |
| 3 2 | 2 1 | 20 | | -0.136238 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674526 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320702 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.107292
Printed all double excitations greater than 0.168785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1503 %
Double Excitation Contribution (+/-): 0.6574 % / 2.1923 %
||T1||/||T2|| : 5.8388
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 | | 0.639780 |
| 2 3 | 2 1 | 35 | | 0.251195 |
| 3 2 | 1 1 | 19 | | 0.639780 |
| 3 2 | 2 1 | 20 | | 0.251195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036064 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033762
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403033 10.967097
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403029 10.966972
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.099165488588014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1418 %
Double Excitation Contribution (+/-): 1.2960 % / 69.5621 %
||T1||/||T2|| : 0.6413
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 | | 0.353931 |
| 2 3 | 2 1 | 35 | | 0.137114 |
| 3 2 | 1 1 | 19 | | -0.353931 |
| 3 2 | 2 1 | 20 | | -0.137114 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.672755 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320054 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.107966
Printed all double excitations greater than 0.168355
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1555249935
Total MP2 energy: -124.4783591461
Total CC2 energy: -124.4831887904
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3508066 | 9.54593 | 76993.140 | 97.30 |
| ^1A1 | 2 | 0.4117372 | 11.20394 | 90365.880 | 97.54 |
| ^1A1 | 3 | 0.4695031 | 12.77583 | 103044.027 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3118029 | 8.48459 | 68432.825 | 99.43 |
| ^3A1 | 2 | 0.3583668 | 9.75166 | 78652.427 | 99.66 |
| ^3A1 | 3 | 0.4411639 | 12.00468 | 96824.291 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 |
| ^1B1 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 |
| ^1B1 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 |
| ^3B1 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 |
| ^3B1 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 |
| ^1B2 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 |
| ^1B2 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 |
| ^3B2 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 |
| ^3B2 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4689019 | 12.75947 | 102912.062 | 94.29 |
| ^1A2 | 2 | 0.4695027 | 12.77582 | 103043.928 | 93.71 |
| ^1A2 | 3 | 0.6267970 | 17.05601 | 137566.032 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4556963 | 12.40013 | 100013.775 | 98.20 |
| ^3A2 | 2 | 0.4681228 | 12.73827 | 102741.072 | 97.96 |
| ^3A2 | 3 | 0.6122227 | 16.65943 | 134367.341 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1323822277
2 ^1A1 -124.0714515405
3 ^1A1 -124.0136856520
1 ^3A1 -124.1713858936
2 ^3A1 -124.1248219632
3 ^3A1 -124.0420248559
1 ^1B1 -124.2374503571
2 ^1B1 -124.0491484744
3 ^1B1 -123.9105711468
1 ^3B1 -124.3487749883
2 ^3B1 -124.0682992201
3 ^3B1 -123.9340127240
1 ^1B2 -124.2374503571
2 ^1B2 -124.0491484744
3 ^1B2 -123.9105711468
1 ^3B2 -124.3487749883
2 ^3B2 -124.0682992201
3 ^3B2 -123.9340127240
1 ^1A2 -124.0142869290
2 ^1A2 -124.0136861061
3 ^1A2 -123.8563918215
1 ^3A2 -124.0274924954
2 ^3A2 -124.0150660173
3 ^3A2 -123.8709661308
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.4831887904
Total CCSD energy: -124.4904847061
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3533607 | 9.61543 | 77553.709 | 95.38 |
| ^1A1 | 2 | 0.4066311 | 11.06500 | 89245.215 | 91.74 |
| ^1A1 | 3 | 0.4384488 | 11.93080 | 96228.379 | 42.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3170342 | 8.62694 | 69580.959 | 99.02 |
| ^3A1 | 2 | 0.3647713 | 9.92593 | 80058.043 | 99.30 |
| ^3A1 | 3 | 0.4439232 | 12.07976 | 97429.880 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 |
| ^1B1 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 |
| ^1B1 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 |
| ^3B1 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 |
| ^3B1 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 |
| ^1B2 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 |
| ^1B2 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 |
| ^3B2 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 |
| ^3B2 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4384495 | 11.93082 | 96228.550 | 33.37 |
| ^1A2 | 2 | 0.4752932 | 12.93339 | 104314.805 | 93.87 |
| ^1A2 | 3 | 0.4915732 | 13.37639 | 107887.856 | 69.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4325123 | 11.76926 | 94925.466 | 55.17 |
| ^3A2 | 2 | 0.4604426 | 12.52928 | 101055.459 | 98.11 |
| ^3A2 | 3 | 0.4893047 | 13.31466 | 107389.967 | 89.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1371240046
2 ^1A1 -124.0838535817
3 ^1A1 -124.0520359472
1 ^3A1 -124.1734505274
2 ^3A1 -124.1257134191
3 ^3A1 -124.0465615033
1 ^1B1 -124.2447730886
2 ^1B1 -124.0597036529
3 ^1B1 -123.9097369031
1 ^3B1 -124.3500944097
2 ^3B1 -124.0722074596
3 ^3B1 -123.9321019542
1 ^1B2 -124.2447730886
2 ^1B2 -124.0597036529
3 ^1B2 -123.9097369031
1 ^3B2 -124.3500944097
2 ^3B2 -124.0722074596
3 ^3B2 -123.9321019542
1 ^1A2 -124.0520351685
2 ^1A2 -124.0151914761
3 ^1A2 -123.9989114600
1 ^3A2 -124.0579724543
2 ^3A2 -124.0300421501
3 ^3A2 -124.0011800099
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.4904847061
Total CC3 energy: -124.5021942899
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3471806 | 9.44726 | 76197.329 | 94.39 |
| ^1A1 | 2 | 0.4024677 | 10.95170 | 88331.443 | 89.00 |
| ^1A1 | 3 | 0.4141317 | 11.26910 | 90891.401 | 26.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3116175 | 8.47954 | 68392.132 | 98.79 |
| ^3A1 | 2 | 0.3631870 | 9.88282 | 79710.323 | 99.17 |
| ^3A1 | 3 | 0.4421253 | 12.03084 | 97035.276 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 |
| ^1B1 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 |
| ^1B1 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 |
| ^3B1 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 |
| ^3B1 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 |
| ^1B2 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 |
| ^1B2 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 |
| ^3B2 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 |
| ^3B2 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4141327 | 11.26912 | 90891.610 | 19.46 |
| ^1A2 | 2 | 0.4702745 | 12.79682 | 103213.328 | 90.82 |
| ^1A2 | 3 | 0.4804910 | 13.07483 | 105455.595 | 79.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4030288 | 10.96697 | 88454.597 | 29.14 |
| ^3A2 | 2 | 0.4571490 | 12.43966 | 100332.597 | 97.15 |
| ^3A2 | 3 | 0.4777056 | 12.99903 | 104844.264 | 93.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1550137100
2 ^1A1 -124.0997266187
3 ^1A1 -124.0880625900
1 ^3A1 -124.1905768037
2 ^3A1 -124.1390073314
3 ^3A1 -124.0600690369
1 ^1B1 -124.2584357376
2 ^1B1 -124.0748878372
3 ^1B1 -123.9336437885
1 ^3B1 -124.3614161062
2 ^3B1 -124.0871488136
3 ^3B1 -123.9522232977
1 ^1B2 -124.2584357376
2 ^1B2 -124.0748878372
3 ^1B2 -123.9336437885
1 ^3B2 -124.3614161062
2 ^3B2 -124.0871488136
3 ^3B2 -123.9522232977
1 ^1A2 -124.0880616378
2 ^1A2 -124.0319197626
3 ^1A2 -124.0217032403
1 ^3A2 -124.0991654886
2 ^3A2 -124.0450453382
3 ^3A2 -124.0244886714
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12594.124 1328.336
Date and time (Linux) : Wed Oct 9 18:11:08 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 29 minutes 55 seconds
Total wall time used in DALTON: 22 minutes 9 seconds
Date and time (Linux) : Wed Oct 9 18:11:08 2019
Host name : nazare040.cluster
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