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BSE-PES/Data/diatomics/BF/TZ/bf_bf-25.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 15:42:19 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.500
*******************************************************************
*********** 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 0.91720642 Isotope 1
5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.199063 0.000000 1.000000 0.000000
IC 12.199063 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41427.69 MHz ( 1.381879 cm-1)
@ Nuclear repulsion energy : 18.000000000000 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 0.34088991 0.86645568 2.89018505
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.19 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
-26.384449 -7.702241 -1.716774 -0.800786 -0.399104
-0.181747
Huckel EWMO eigenvalues for symmetry : 2
-0.764906 -0.274994
Huckel EWMO eigenvalues for symmetry : 3
-0.764906 -0.274994
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:42:20 2019
Host name : nazare066.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.990067623 1.69D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.995540
@ MULPOP B 0.50; F -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.138768443 3.88D-01 -1.49D-01 5 1 1 0
Virial theorem: -V/T = 2.003920
@ MULPOP B 0.17; F -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.149541063 1.68D-01 -1.08D-02 5 1 1 0
Virial theorem: -V/T = 1.999891
@ MULPOP B 0.19; F -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.151263490 6.29D-02 -1.72D-03 5 1 1 0
Virial theorem: -V/T = 2.002364
@ MULPOP B 0.17; F -0.17;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.151538363 1.52D-02 -2.75D-04 5 1 1 0
Virial theorem: -V/T = 2.001660
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 6 -124.151572492 2.92D-03 -3.41D-05 5 1 1 0
Virial theorem: -V/T = 2.001685
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 7 -124.151573458 3.20D-04 -9.66D-07 5 1 1 0
Virial theorem: -V/T = 2.001701
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 8 -124.151573478 5.28D-05 -1.95D-08 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 9 -124.151573478 5.54D-06 -4.11D-10 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 10 -124.151573478 1.14D-06 -4.83D-12 5 1 1 0
Virial theorem: -V/T = 2.001699
@ MULPOP B 0.18; F -0.18;
-----------------------------------------------------------------------------
@ 11 -124.151573478 2.65D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.151573478181 2.65D-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 -26.36387262 -7.72289999 -1.66866552 -0.82817818 -0.41220166
0.16973576 0.21688063 0.49986638 0.53784761 0.73237503
0.78048189 1.02516275 1.13810402 1.77442099 1.82704054
2.01713943 2.02585719 2.49178215 2.52378067 2.89567125
3.19354453 3.63215349 4.61061793 5.55224786 6.59420215
2 B1 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248
1.17593404 1.89381315 1.90317095 2.16145827 2.44373710
3.21513621 4.21213231 7.33016688 7.54533994 9.07916532
9.41411373
3 B2 -0.72197965 0.08160334 0.30583580 0.65304877 0.99144248
1.17593404 1.89381315 1.90317095 2.16145827 2.44373710
3.21513621 4.21213231 7.33016688 7.54533994 9.07916532
9.41411373
4 A2 0.53784761 1.77442099 2.02585719 2.52378067 7.40953657
8.88943730
E(LUMO) : 0.08160334 au (symmetry 2)
- E(HOMO) : -0.41220166 au (symmetry 1)
------------------------------------------
gap : 0.49380500 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.151573478181
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -142.151573478181
@ Final gradient norm: 0.000000265464
Date and time (Linux) : Wed Oct 9 15:42:20 2019
Host name : nazare066.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 0.0007 0.9983 -0.0213 0.0224 -0.0048 -0.0004 -0.0200
2 B :s 0.0025 -0.0045 0.1559 -0.4015 -0.8050 0.0443 0.3181
3 B :s -0.0000 0.0033 -0.0032 -0.0099 0.0123 0.5818 0.9214
4 B :s -0.0012 -0.0031 -0.0440 0.1556 -0.1663 -2.8224 -3.7767
5 B :pz -0.0007 0.0128 0.1976 -0.3738 0.5407 -0.4429 0.0535
6 B :pz 0.0034 -0.0086 -0.0606 0.1104 -0.0464 0.5562 -0.7343
7 B :pz 0.0005 -0.0041 -0.0659 0.1496 -0.1032 -0.9551 0.8945
8 B :dxx -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352
9 B :dyy -0.0000 0.0000 -0.0075 0.0091 -0.0063 0.0740 0.1352
10 B :dzz 0.0001 0.0017 0.0147 -0.0230 0.0152 0.0883 0.0939
11 B :dxx 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031
12 B :dyy 0.0001 0.0013 -0.0082 0.0040 0.0014 0.4395 0.7031
13 B :dzz 0.0009 0.0014 0.0048 -0.0105 0.0237 0.4227 0.6971
14 B :fxxz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533
15 B :fyyz -0.0002 -0.0001 -0.0014 0.0001 -0.0016 -0.0432 0.0533
16 B :fzzz -0.0001 0.0004 0.0048 -0.0066 0.0008 -0.0437 0.0390
17 F :s 0.9947 0.0006 -0.0063 0.0019 0.0033 0.0186 -0.0040
18 F :s -0.0181 0.0041 0.9292 0.2262 0.0971 0.2767 -0.0826
19 F :s 0.0068 -0.0012 0.0042 -0.0024 0.0000 -0.0956 0.0357
20 F :s -0.0033 -0.0005 -0.0640 0.1415 0.0124 0.8018 -0.2387
21 F :pz -0.0020 -0.0032 -0.0891 0.8511 -0.2345 0.0068 0.1362
22 F :pz 0.0009 0.0050 -0.0071 -0.0073 0.0011 -0.0754 -0.0919
23 F :pz 0.0021 0.0007 0.0264 -0.0555 -0.0056 0.0443 -0.0122
24 F :dxx 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042
25 F :dyy 0.0014 -0.0003 0.0005 0.0014 -0.0005 -0.0103 0.0042
27 F :dxx 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223
28 F :dyy 0.0029 -0.0004 0.0032 0.0001 -0.0013 -0.0741 0.0223
29 F :dzz 0.0028 -0.0012 0.0101 -0.0156 0.0015 -0.0692 0.0395
Orbital 8 9 10 11 12 13 14
1 B :s 0.1035 -0.0000 0.1998 -0.4538 -0.0014 0.0023 0.0000
2 B :s 0.2504 -0.0000 0.8819 -2.7651 -0.3267 0.1376 -0.0000
3 B :s -0.2889 0.0000 1.0078 1.4033 0.5609 0.2046 0.0000
4 B :s 1.0925 -0.0000 -2.7331 -2.6466 -1.3961 0.2478 -0.0000
5 B :pz -0.2545 -0.0000 0.5620 -0.4245 1.2980 3.2492 -0.0000
6 B :pz -0.8972 0.0000 2.2993 1.1452 -2.5439 -4.1476 0.0000
7 B :pz 1.0012 0.0000 -0.5507 0.3694 -0.5375 -0.0578 0.0000
8 B :dxx -0.0475 0.0248 0.1501 0.1854 0.0254 0.0312 -0.0929
9 B :dyy -0.0475 -0.0248 0.1501 0.1854 0.0254 0.0312 0.0929
10 B :dzz -0.0096 -0.0000 0.1716 0.2330 0.1343 -0.0566 0.0000
11 B :dxx -0.4685 -0.5115 0.4013 1.1745 0.6060 -0.0163 0.0948
12 B :dyy -0.4685 0.5115 0.4013 1.1745 0.6060 -0.0163 -0.0948
13 B :dzz 0.3691 0.0000 1.6182 1.6155 -0.2821 0.3384 0.0000
14 B :fxxz 0.0532 -0.0111 -0.0695 -0.0645 0.2013 0.3193 -0.4015
15 B :fyyz 0.0532 0.0111 -0.0695 -0.0645 0.2013 0.3193 0.4015
16 B :fzzz 0.1200 -0.0000 -0.0036 -0.0165 0.1832 0.2860 -0.0000
17 F :s 0.0156 0.0000 0.0735 0.0284 0.0195 -0.0046 0.0000
18 F :s 0.1623 0.0000 -0.1561 0.1542 0.1140 0.1435 0.0000
19 F :s 0.0904 0.0000 -0.1470 0.1414 0.0226 0.6491 0.0000
20 F :s -1.3285 -0.0000 -2.2553 -1.9520 0.7102 -3.5044 -0.0000
21 F :pz -0.4363 0.0000 0.1289 -0.1672 -0.2065 0.4326 0.0000
22 F :pz 0.0712 0.0000 -0.1826 0.2172 -1.1658 -0.0015 -0.0000
23 F :pz 0.2092 0.0000 1.7662 0.1723 1.4343 -0.0675 0.0000
24 F :dxx 0.0073 -0.0024 -0.0257 0.0127 -0.0035 0.0580 -0.0004
25 F :dyy 0.0073 0.0024 -0.0257 0.0127 -0.0035 0.0580 0.0004
26 F :dzz 0.0060 0.0000 -0.0108 0.0073 0.0056 0.0575 -0.0000
27 F :dxx 0.0776 -0.0091 -0.0736 0.1296 0.0144 0.4393 -0.1971
28 F :dyy 0.0776 0.0091 -0.0736 0.1296 0.0144 0.4393 0.1971
29 F :dzz 0.0469 0.0000 -0.1303 0.0559 0.0405 0.5868 0.0000
30 F :fxxz -0.0004 0.0004 0.0097 -0.0192 0.0796 0.0124 0.0026
31 F :fyyz -0.0004 -0.0004 0.0097 -0.0192 0.0796 0.0124 -0.0026
32 F :fzzz -0.0034 -0.0000 0.0168 -0.0125 0.0773 -0.0004 -0.0000
Orbital 15
1 B :s 0.0399
2 B :s -0.1357
3 B :s -2.3192
4 B :s 2.3773
5 B :pz 3.2942
6 B :pz -8.3130
7 B :pz -1.0718
8 B :dxx -0.2892
9 B :dyy -0.2892
10 B :dzz -0.4443
11 B :dxx -0.7810
12 B :dyy -0.7810
13 B :dzz -2.3499
14 B :fxxz 0.1682
15 B :fyyz 0.1682
16 B :fzzz 0.2413
17 F :s -0.3784
18 F :s -1.5854
19 F :s -0.9695
20 F :s 11.3208
21 F :pz 0.1136
22 F :pz 0.1231
23 F :pz -3.3356
24 F :dxx -0.0443
25 F :dyy -0.0443
26 F :dzz -0.0661
27 F :dxx -0.7935
28 F :dyy -0.7935
29 F :dzz -0.7518
30 F :fxxz 0.0154
31 F :fyyz 0.0154
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745
2 B :px 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454
3 B :px 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285
4 B :dxz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580
5 B :dxz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479
6 B :fxxx -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
7 B :fxyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
8 B :fxzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809
9 F :px -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280
10 F :px -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906
11 F :px -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255
12 F :dxz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144
13 F :dxz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679
14 F :fxxx 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
15 F :fxyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
16 F :fxzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006
Orbital 8 9 10 11
1 B :px -0.0000 -0.3587 -0.3235 0.0403
2 B :px 0.0000 0.2624 5.5580 -0.0389
3 B :px 0.0000 0.2302 -0.6049 -0.1784
4 B :dxz 0.0000 -0.6404 -0.0129 -0.6128
5 B :dxz -0.0000 0.7250 0.1687 -0.5043
6 B :fxxx 0.2041 -0.1170 -0.8727 0.0285
7 B :fxyy -0.6122 -0.1170 -0.8727 0.0285
8 B :fxzz -0.0000 0.6659 -0.7307 -0.6596
9 F :px -0.0000 0.0444 0.0492 0.7656
10 F :px 0.0000 -0.4194 0.0149 -1.0422
11 F :px 0.0000 -0.5286 -0.2907 0.8854
12 F :dxz -0.0000 -0.0242 0.0034 0.0026
13 F :dxz -0.0000 -0.0035 0.0517 -1.2898
14 F :fxxx 0.0013 0.0317 0.0003 0.0815
15 F :fxyy -0.0038 0.0317 0.0003 0.0815
16 F :fxzz 0.0000 0.0076 0.0037 0.0751
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2160 -0.7301 -0.2712 0.1366 -0.3485 4.6542 0.2745
2 B :py 0.0529 0.3401 -1.8169 0.0895 0.2438 -7.1570 -0.1454
3 B :py 0.0470 -0.5847 1.3523 0.0648 -0.3836 -0.6922 -0.0285
4 B :dyz -0.0297 0.0029 -0.0187 -0.0567 -0.0859 0.0241 -0.8580
5 B :dyz -0.0250 0.0015 0.0537 1.2810 -0.6968 -0.2649 0.6479
6 B :fxxy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
7 B :fyyy -0.0003 -0.0266 0.1158 -0.0011 -0.0266 0.4902 0.0709
8 B :fyzz -0.0130 -0.0238 0.1224 0.0272 -0.1257 0.5053 -0.1809
9 F :py -0.9224 0.3025 0.0939 -0.2866 -0.2138 -0.0135 0.3280
10 F :py -0.0094 -0.0588 0.0146 -0.1510 -1.2928 -0.1723 0.0906
11 F :py -0.0039 0.1387 0.0209 -0.3751 2.0647 0.4926 -0.5255
12 F :dyz 0.0038 0.0023 0.0043 -0.0114 0.0162 0.0020 0.0144
13 F :dyz 0.0181 0.0058 0.0250 0.0221 0.0088 -0.0035 0.3679
14 F :fxxy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
15 F :fyyy 0.0005 0.0046 -0.0007 0.0110 0.0872 0.0103 -0.0024
16 F :fyzz -0.0018 0.0046 -0.0031 0.0102 0.0905 0.0119 -0.0006
Orbital 8 9 10 11
1 B :py -0.0000 -0.3587 -0.3235 0.0403
2 B :py 0.0000 0.2624 5.5580 -0.0389
3 B :py 0.0000 0.2302 -0.6049 -0.1784
4 B :dyz -0.0000 -0.6404 -0.0129 -0.6128
5 B :dyz 0.0000 0.7250 0.1687 -0.5043
6 B :fxxy -0.6122 -0.1170 -0.8727 0.0285
7 B :fyyy 0.2041 -0.1170 -0.8727 0.0285
8 B :fyzz -0.0000 0.6659 -0.7307 -0.6596
9 F :py -0.0000 0.0444 0.0492 0.7656
10 F :py 0.0000 -0.4194 0.0149 -1.0422
11 F :py -0.0000 -0.5286 -0.2907 0.8854
12 F :dyz 0.0000 -0.0242 0.0034 0.0026
13 F :dyz -0.0000 -0.0035 0.0517 -1.2898
14 F :fxxy -0.0038 0.0317 0.0003 0.0815
15 F :fyyy 0.0013 0.0317 0.0003 0.0815
16 F :fyzz 0.0000 0.0076 0.0037 0.0751
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0497 -0.1858 1.1796 -0.0803 0.0614 0.0147
2 B :dxy -1.0230 0.1896 -0.6040 -0.1175 0.0028 0.0610
3 B :fxyz -0.0222 -0.8031 -0.1677 -0.6413 0.1406 0.1165
4 F :dxy -0.0049 -0.0007 -0.0015 -0.0062 -0.0814 1.1647
5 F :dxy -0.0182 -0.3942 -0.0058 0.9811 -0.0065 -0.6287
6 F :fxyz 0.0007 0.0051 -0.0100 0.0065 1.0069 0.0872
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:42:20 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.5048957724783776
Iter. 1: Coupled cluster CC2 energy : -124.5046175612742303
Iter. 2: Coupled cluster CC2 energy : -124.5092627265148906
Iter. 3: Coupled cluster CC2 energy : -124.5110615518701422
Iter. 4: Coupled cluster CC2 energy : -124.5109715396082066
Iter. 5: Coupled cluster CC2 energy : -124.5109693573360374
Iter. 6: Coupled cluster CC2 energy : -124.5109854678867833
Iter. 7: Coupled cluster CC2 energy : -124.5109866673272876
Iter. 8: Coupled cluster CC2 energy : -124.5109861376487856
Iter. 9: Coupled cluster CC2 energy : -124.5109861361803354
CC2 energy converged to within 0.10D-07 is -124.510986136180
Final 2-norm of the CC vector function: 3.36244635D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total MP2 energy: -124.5048957725
Total CC2 energy: -124.5109861362
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3582289033 9.7479043226
2 0.4097645863 11.1502615943
3 0.4146703977 11.2837555123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.152757232887794
@@ 1 2 -124.101221549847580
@@ 1 3 -124.096315738480840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0379 %
Double Excitation Contribution : 2.9621 %
||T1||/||T2|| : 5.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.923676 |
| 1 1 | 2 5 | 110 | | -0.230251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.060886 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.050342 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.035917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1295 %
Double Excitation Contribution : 5.8705 %
||T1||/||T2|| : 4.0043
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 | 136 | | 0.649403 |
| 2 2 | 2 1 | 137 | | 0.212325 |
| 3 3 | 1 1 | 151 | | -0.649405 |
| 3 3 | 2 1 | 152 | | -0.212330 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.078694 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054547 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.078696 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194041
Printed all double excitations greater than 0.048458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9633 %
Double Excitation Contribution : 3.0367 %
||T1||/||T2|| : 5.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.925003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.038520 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.072243 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.055484 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034852
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3145311723 8.5588285750
2 0.3647049837 9.9241274358
3 0.3875170132 10.5448743345
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196454963896841
@@ 1 2 -124.146281152443066
@@ 1 3 -124.123469122964082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4060 %
Double Excitation Contribution (+/-): 0.1584 % / 0.4355 %
||T1||/||T2|| : 12.9367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.938041 |
| 1 1 | 3 5 | 111 | | 0.317748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.025166 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5731 %
Double Excitation Contribution (+/-): 0.1057 % / 0.3213 %
||T1||/||T2|| : 15.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.966841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.017477 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018250 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.013236 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.013237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199573
Printed all double excitations greater than 0.013068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0967 %
Double Excitation Contribution (+/-): 0.9382 % / 0.9651 %
||T1||/||T2|| : 7.1792
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 | 136 | | 0.648761 |
| 2 2 | 2 1 | 137 | | 0.213988 |
| 3 3 | 1 1 | 151 | | 0.648567 |
| 3 3 | 2 1 | 152 | | 0.213931 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027592
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2353501895 6.4042044312
2 0.4407969264 11.9946945233
3 0.5206154514 14.1666670743
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.275635946648222
@@ 2 2 -124.070189209764649
@@ 2 3 -123.990370684757892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1097 %
Double Excitation Contribution : 2.8903 %
||T1||/||T2|| : 5.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942315 |
| 2 1 | 2 5 | 62 | | 0.246591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051286 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061816 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037389 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045613 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6909 %
Double Excitation Contribution : 3.3091 %
||T1||/||T2|| : 5.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.261811 |
| 2 1 | 2 5 | 62 | | 0.934156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.057364 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108460 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040685 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045580 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.043850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4634 %
Double Excitation Contribution : 6.5366 %
||T1||/||T2|| : 3.7813
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 | 76 | | -0.218551 |
| 2 1 | 1 4 | 46 | | 0.886011 |
| 2 1 | 2 4 | 47 | | 0.266296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066308 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.091613 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193353
Printed all double excitations greater than 0.051133
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1237596171 3.3676704906
2 0.4248926613 11.5619174545
3 0.4940148894 13.4428289604
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.387226519080144
@@ 2 2 -124.086093474886425
@@ 2 3 -124.016971246797979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6924 %
Double Excitation Contribution (+/-): 0.0691 % / 0.2385 %
||T1||/||T2|| : 18.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.915308 |
| 2 1 | 2 5 | 62 | | 0.391090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.012906 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199692
Printed all double excitations greater than 0.011093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.1156 % / 0.4555 %
||T1||/||T2|| : 13.1942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.386671 |
| 2 1 | 2 5 | 62 | | 0.907016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023700 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025026 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018948 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.015627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.6757 % / 1.5297 %
||T1||/||T2|| : 6.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.914210 |
| 2 1 | 2 4 | 47 | | 0.336337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041213 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038418 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2353501895 6.4042044312
2 0.4407969264 11.9946945233
3 0.5206154514 14.1666670743
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.275635946648208
@@ 3 2 -124.070189209764621
@@ 3 3 -123.990370684757892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1097 %
Double Excitation Contribution : 2.8903 %
||T1||/||T2|| : 5.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942315 |
| 3 1 | 2 5 | 62 | | 0.246591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.051286 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061816 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037389 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045613 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6909 %
Double Excitation Contribution : 3.3091 %
||T1||/||T2|| : 5.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.261811 |
| 3 1 | 2 5 | 62 | | 0.934156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.057364 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.108460 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040685 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045580 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.043850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4634 %
Double Excitation Contribution : 6.5366 %
||T1||/||T2|| : 3.7813
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 | 82 | | -0.218551 |
| 3 1 | 1 4 | 46 | | 0.886011 |
| 3 1 | 2 4 | 47 | | 0.266296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066308 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083238 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.091613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193353
Printed all double excitations greater than 0.051133
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1237596171 3.3676704906
2 0.4248926613 11.5619174545
3 0.4940148894 13.4428289604
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.387226519080144
@@ 3 2 -124.086093474886397
@@ 3 3 -124.016971246797979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6924 %
Double Excitation Contribution (+/-): 0.0691 % / 0.2385 %
||T1||/||T2|| : 18.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.915308 |
| 3 1 | 2 5 | 62 | | 0.391090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.012906 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199692
Printed all double excitations greater than 0.011093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.1156 % / 0.4555 %
||T1||/||T2|| : 13.1942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.386671 |
| 3 1 | 2 5 | 62 | | 0.907016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.015627 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023700 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025026 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7946 %
Double Excitation Contribution (+/-): 0.6757 % / 1.5297 %
||T1||/||T2|| : 6.6591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.914210 |
| 3 1 | 2 4 | 47 | | 0.336337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042248 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041213 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029701
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4097644695 11.1502584147
2 0.4098365764 11.1522205434
3 0.6353852250 17.2897114783
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.101221666696361
@@ 4 2 -124.101149559792233
@@ 4 3 -123.875600911199996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8604 %
Double Excitation Contribution : 7.1396 %
||T1||/||T2|| : 3.6064
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 | 46 | | 0.645012 |
| 2 3 | 2 1 | 47 | | 0.210890 |
| 3 2 | 1 1 | 31 | | 0.645012 |
| 3 2 | 2 1 | 32 | | 0.210890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.074634 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.074634 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.081693 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.192728
Printed all double excitations greater than 0.053440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4545 %
Double Excitation Contribution : 6.5455 %
||T1||/||T2|| : 3.7786
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 | 46 | | -0.646787 |
| 2 3 | 2 1 | 47 | | -0.211278 |
| 3 2 | 1 1 | 31 | | 0.646787 |
| 3 2 | 2 1 | 32 | | 0.211278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.071710 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.071710 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.071710 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.071710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193344
Printed all double excitations greater than 0.051168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8857 %
Double Excitation Contribution : 7.1143 %
||T1||/||T2|| : 3.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.957525 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.206731 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.056221 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.056221 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.057947 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.062622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.192754
Printed all double excitations greater than 0.053345
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3993314761 10.8663622230
2 0.4091296052 11.1329828777
3 0.6226814523 16.9440242398
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.111654660089727
@@ 4 2 -124.101856531017845
@@ 4 3 -123.888304683848432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.5822 % / 1.5339 %
||T1||/||T2|| : 6.8012
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 | 46 | | 0.659042 |
| 2 3 | 2 1 | 47 | | 0.216918 |
| 3 2 | 1 1 | 31 | | 0.659042 |
| 3 2 | 2 1 | 32 | | 0.216918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.030974 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.030974 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034572 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6477 %
Double Excitation Contribution (+/-): 0.6110 % / 1.7414 %
||T1||/||T2|| : 6.4429
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 | 46 | | -0.661460 |
| 2 3 | 2 1 | 47 | | -0.214830 |
| 3 2 | 1 1 | 31 | | 0.661460 |
| 3 2 | 2 1 | 32 | | 0.214830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.033014 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.033014 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.040259 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5590 %
Double Excitation Contribution (+/-): 0.0759 % / 0.3650 %
||T1||/||T2|| : 15.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.994952 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020473 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.019132 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.020067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013281
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5109861361803354
Iter. 1: Coupled cluster CCSD energy : -124.5069955411913867
Iter. 2: Coupled cluster CCSD energy : -124.5153990218249476
Iter. 3: Coupled cluster CCSD energy : -124.5175994845353245
Iter. 4: Coupled cluster CCSD energy : -124.5170962094765201
Iter. 5: Coupled cluster CCSD energy : -124.5171534768385015
Iter. 6: Coupled cluster CCSD energy : -124.5171192935267754
Iter. 7: Coupled cluster CCSD energy : -124.5171161797358366
Iter. 8: Coupled cluster CCSD energy : -124.5171154425176070
Iter. 9: Coupled cluster CCSD energy : -124.5171154414909154
CCSD energy converged to within 0.10D-07 is -124.517115441491
Final 2-norm of the CC vector function: 1.00109156D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.5109861362
Total CCSD energy: -124.5171154415
+--------------------------------------------+
! 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: 27462
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 0.3623136825 9.8590568201
2 0.4056657685 11.0387270870
3 0.4100912119 11.1591495271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.154801758953553
@@ 1 2 -124.111449673008607
@@ 1 3 -124.107024229628237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2539 %
Double Excitation Contribution : 4.7461 %
||T1||/||T2|| : 4.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.920499 |
| 1 1 | 2 5 | 110 | | -0.246920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.080212 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.057136 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.9268 %
Double Excitation Contribution : 27.0732 %
||T1||/||T2|| : 1.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.177534 |
| 2 2 | 1 1 | 136 | | 0.556206 |
| 2 2 | 2 1 | 137 | | 0.187376 |
| 3 3 | 1 1 | 151 | | -0.556206 |
| 3 3 | 2 1 | 152 | | -0.187376 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.250747 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.210749 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.250747 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.210749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.170794
Printed all double excitations greater than 0.104064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5238 %
Double Excitation Contribution : 10.4762 %
||T1||/||T2|| : 2.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.241336 |
| 1 1 | 2 5 | 110 | | 0.885822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.092796 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082430 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.157679 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082430 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.157679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.189234
Printed all double excitations greater than 0.064734
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.3207400496 8.7277807219
2 0.3719684759 10.1217771130
3 0.3938707613 10.7177686147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196375391866567
@@ 1 2 -124.145146965543518
@@ 1 3 -124.123244680193565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0193 %
Double Excitation Contribution (+/-): 0.1803 % / 0.8004 %
||T1||/||T2|| : 10.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.937860 |
| 1 1 | 3 5 | 111 | | 0.313355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031996 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2088 %
Double Excitation Contribution (+/-): 0.0961 % / 0.6951 %
||T1||/||T2|| : 11.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028037 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026211 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022376 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.030206 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.030206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0898 %
Double Excitation Contribution (+/-): 0.7535 % / 1.1567 %
||T1||/||T2|| : 7.1660
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 | 136 | | 0.645916 |
| 2 2 | 2 1 | 137 | | 0.218156 |
| 3 3 | 1 1 | 151 | | 0.645769 |
| 3 3 | 2 1 | 152 | | 0.218106 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.040152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027642
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2358755154 6.4184992746
2 0.4379624997 11.9175658496
3 0.5302775047 14.4295849188
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.281239926116328
@@ 2 2 -124.079152941763141
@@ 2 3 -123.986837936773938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7878 %
Double Excitation Contribution : 5.2122 %
||T1||/||T2|| : 4.2645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929673 |
| 2 1 | 2 5 | 62 | | 0.250538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085664 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.105238 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051013 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063314 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7961 %
Double Excitation Contribution : 9.2039 %
||T1||/||T2|| : 3.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.253696 |
| 2 1 | 2 5 | 62 | | 0.904008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.073287 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.225557 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075851 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.076128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190574
Printed all double excitations greater than 0.060676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3049 %
Double Excitation Contribution : 9.6951 %
||T1||/||T2|| : 3.0520
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 | 76 | | -0.296377 |
| 2 1 | 1 4 | 46 | | 0.845872 |
| 2 1 | 2 4 | 47 | | 0.265666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106890 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.067805 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.105294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1301754906 3.5422552885
2 0.4294222904 11.6851749328
3 0.5033856861 13.6978213090
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.386939950923818
@@ 2 2 -124.087693151074618
@@ 2 3 -124.013729755438348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
||T1||/||T2|| : 14.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914360 |
| 2 1 | 2 5 | 62 | | 0.390881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023572 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016570 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.1258 % / 0.9625 %
||T1||/||T2|| : 9.5332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.385372 |
| 2 1 | 2 5 | 62 | | 0.906950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022581 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041711 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037342 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036685 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6633 %
Double Excitation Contribution (+/-): 0.5254 % / 1.8112 %
||T1||/||T2|| : 6.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.909193 |
| 2 1 | 2 4 | 47 | | 0.344091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.030678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2358755154 6.4184992746
2 0.4379624997 11.9175658496
3 0.5302775047 14.4295849188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.281239926116314
@@ 3 2 -124.079152941763127
@@ 3 3 -123.986837936773924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7878 %
Double Excitation Contribution : 5.2122 %
||T1||/||T2|| : 4.2645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929673 |
| 3 1 | 2 5 | 62 | | 0.250538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085664 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.105238 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051013 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063314 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7961 %
Double Excitation Contribution : 9.2039 %
||T1||/||T2|| : 3.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.253696 |
| 3 1 | 2 5 | 62 | | 0.904008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.073287 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.225557 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075851 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.076128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.190574
Printed all double excitations greater than 0.060676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3049 %
Double Excitation Contribution : 9.6951 %
||T1||/||T2|| : 3.0520
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 | 82 | | -0.296377 |
| 3 1 | 1 4 | 46 | | 0.845872 |
| 3 1 | 2 4 | 47 | | 0.265666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.106890 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.105294 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.067805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.190058
Printed all double excitations greater than 0.062274
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1301754906 3.5422552885
2 0.4294222904 11.6851749328
3 0.5033856861 13.6978213090
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.386939950923804
@@ 3 2 -124.087693151074603
@@ 3 3 -124.013729755438334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
||T1||/||T2|| : 14.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914360 |
| 3 1 | 2 5 | 62 | | 0.390881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023572 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016570 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9116 %
Double Excitation Contribution (+/-): 0.1258 % / 0.9625 %
||T1||/||T2|| : 9.5332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.385372 |
| 3 1 | 2 5 | 62 | | 0.906950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022581 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026512 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041711 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.037342 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6633 %
Double Excitation Contribution (+/-): 0.5254 % / 1.8112 %
||T1||/||T2|| : 6.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.909193 |
| 3 1 | 2 4 | 47 | | 0.344091 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.030678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030572
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.4056647116 11.0386983289
2 0.4206666093 11.4469207291
3 0.4529785984 12.3261746803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.111450729847647
@@ 4 2 -124.096448832222293
@@ 4 3 -124.064136843079737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3326 %
Double Excitation Contribution : 35.6674 %
||T1||/||T2|| : 1.3430
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 | 46 | | 0.522413 |
| 2 3 | 2 1 | 47 | | 0.175971 |
| 3 2 | 1 1 | 31 | | 0.522413 |
| 3 2 | 2 1 | 32 | | 0.175971 |
| 4 1 | 1 5 | 25 | | -0.166738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.471031 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.197946 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.197946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.160415
Printed all double excitations greater than 0.119444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5775 %
Double Excitation Contribution : 6.4225 %
||T1||/||T2|| : 3.8171
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 | 46 | | -0.644811 |
| 2 3 | 2 1 | 47 | | -0.215054 |
| 3 2 | 1 1 | 31 | | 0.644811 |
| 3 2 | 2 1 | 32 | | 0.215054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.055781 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.055781 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.055781 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.055781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193471
Printed all double excitations greater than 0.050685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5517 %
Double Excitation Contribution : 63.4483 %
||T1||/||T2|| : 0.7590
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 | 46 | | -0.357807 |
| 3 2 | 1 1 | 31 | | -0.357807 |
| 4 1 | 1 5 | 25 | | -0.276536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.666260 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.273748 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.273748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.120916
Printed all double excitations greater than 0.159309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.4002121634 10.8903269433
2 0.4080450654 11.1034710486
3 0.4452692132 12.1163916360
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.116903278110044
@@ 4 2 -124.109070376128045
@@ 4 3 -124.071846228338600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5110 %
Double Excitation Contribution (+/-): 0.6875 % / 17.8015 %
||T1||/||T2|| : 2.0997
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 | 46 | | -0.601693 |
| 2 3 | 2 1 | 47 | | -0.201993 |
| 3 2 | 1 1 | 31 | | 0.601693 |
| 3 2 | 2 1 | 32 | | 0.201993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.338148 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.147157 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.147157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.180567
Printed all double excitations greater than 0.085998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9369 %
Double Excitation Contribution (+/-): 0.5160 % / 1.5471 %
||T1||/||T2|| : 6.8899
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 | 46 | | 0.656339 |
| 2 3 | 2 1 | 47 | | 0.220958 |
| 3 2 | 1 1 | 31 | | 0.656339 |
| 3 2 | 2 1 | 32 | | 0.220958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.005959 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.005959 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.007039 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011531 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014621 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007071 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.007451 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | 0.006091 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006432 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015535 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007689 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015535 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007689 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006432 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.007039 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007071 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011531 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014621 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.007451 |
| 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | 0.006091 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007216 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.006974 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.005901 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | -0.006067 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | 0.010474 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.021853 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.021710 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.023091 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.017845 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010517 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.009740 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.013463 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007059 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.009554 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021845 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008919 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009926 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013515 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011246 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.013845 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.010896 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.012854 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011598 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009097 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006269 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.006043 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.006910 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.006244 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.011756 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.016268 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.008754 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.011299 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.008413 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.010357 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021845 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008919 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013515 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.013845 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027155 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.010029 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016632 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.018940 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006391 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.010896 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.012854 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011598 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009097 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006269 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.006043 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.006910 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009159 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011246 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007216 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.006920 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009159 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.006974 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.005901 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | -0.006067 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | 0.010474 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.021853 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.021710 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.023091 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.017845 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010517 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.009740 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.013463 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007059 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.009554 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009926 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.006244 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.011756 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.016268 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.008754 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.011299 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.008413 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.010357 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027155 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.010029 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016632 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.018940 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006391 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008116 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.006920 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.005745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5643 %
Double Excitation Contribution (+/-): 0.6494 % / 26.7863 %
||T1||/||T2|| : 1.6263
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 | 46 | | -0.567926 |
| 2 3 | 2 1 | 47 | | -0.186237 |
| 3 2 | 1 1 | 31 | | 0.567926 |
| 3 2 | 2 1 | 32 | | 0.186237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.422849 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.181722 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.181722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.170369
Printed all double excitations greater than 0.104758
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5171154414909154
Iter. 1: Coupled cluster CC3 energy : -124.5298818997791273
Iter. 2: Coupled cluster CC3 energy : -124.5293796793020533
Iter. 3: Coupled cluster CC3 energy : -124.5299959717515037
Iter. 4: Coupled cluster CC3 energy : -124.5301912941180547
Iter. 5: Coupled cluster CC3 energy : -124.5301705339376781
Iter. 6: Coupled cluster CC3 energy : -124.5301671471585792
Iter. 7: Coupled cluster CC3 energy : -124.5301687645698365
Iter. 8: Coupled cluster CC3 energy : -124.5301682170330793
Iter. 9: Coupled cluster CC3 energy : -124.5301682317219161
Iter. 10: Coupled cluster CC3 energy : -124.5301682241446031
CC3 energy converged to within 0.10D-07 is -124.530168224145
Final 2-norm of the CC vector function: 1.10350333D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.5171154415
Total CC3 energy: -124.5301682241
+--------------------------------------------+
! 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: 27462
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= 0.410091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3543751862 9.6430393450
2 0.3875421233 10.5455576157
3 0.4033125501 10.9746927571
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.175793037985656
@@ 1 2 -124.142626100806069
@@ 1 3 -124.126855674058405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9194 %
Double Excitation Contribution : 6.0806 %
||T1||/||T2|| : 3.9301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.919564 |
| 1 1 | 2 5 | 110 | | -0.226188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087939 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059755 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078848 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056763 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056450 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056763 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193824
Printed all double excitations greater than 0.049318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6497 %
Double Excitation Contribution : 52.3503 %
||T1||/||T2|| : 0.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.230728 |
| 2 2 | 1 1 | 136 | | 0.430764 |
| 2 2 | 2 1 | 137 | | 0.150280 |
| 3 3 | 1 1 | 151 | | -0.430764 |
| 3 3 | 2 1 | 152 | | -0.150280 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.371422 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.305180 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.371422 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.305180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.138057
Printed all double excitations greater than 0.144707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8641 %
Double Excitation Contribution : 16.1359 %
||T1||/||T2|| : 2.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.191287 |
| 1 1 | 2 5 | 110 | | 0.864874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.095719 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.133766 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.196323 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.133766 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.196323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.183155
Printed all double excitations greater than 0.080339
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= 0.403313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354412 9.644039
2 0.387600 10.547127
3 0.403337 10.975368
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.126830876891560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9224 %
Double Excitation Contribution : 6.0776 %
||T1||/||T2|| : 3.9311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.919549 |
| 1 1 | 2 5 | 110 | | -0.226287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087917 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059743 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078843 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056736 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056426 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056736 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193827
Printed all double excitations greater than 0.049306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6694 %
Double Excitation Contribution : 52.3306 %
||T1||/||T2|| : 0.9544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.230766 |
| 2 2 | 1 1 | 136 | | 0.430858 |
| 2 2 | 2 1 | 137 | | 0.150306 |
| 3 3 | 1 1 | 151 | | -0.430858 |
| 3 3 | 2 1 | 152 | | -0.150306 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.371347 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.305153 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.371347 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.305153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.138086
Printed all double excitations greater than 0.144680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8682 %
Double Excitation Contribution : 16.1318 %
||T1||/||T2|| : 2.2801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.191467 |
| 1 1 | 2 5 | 110 | | 0.864836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.095705 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.133744 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.196306 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.133744 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.196306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.183159
Printed all double excitations greater than 0.080329
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= 0.387600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354499 9.646418
2 0.387742 10.550987
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= 0.387742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354499 9.646402
2 0.387741 10.550966
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.142427342588789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9327 %
Double Excitation Contribution : 6.0673 %
||T1||/||T2|| : 3.9347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.919581 |
| 1 1 | 2 5 | 110 | | -0.226323 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087865 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059728 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078831 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056611 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056326 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056611 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8525 %
Double Excitation Contribution : 52.1475 %
||T1||/||T2|| : 0.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | -0.230486 |
| 2 2 | 1 1 | 136 | | 0.431873 |
| 2 2 | 2 1 | 137 | | 0.150634 |
| 3 3 | 1 1 | 151 | | -0.431873 |
| 3 3 | 2 1 | 152 | | -0.150634 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.370578 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.304602 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.370578 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.304602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.138351
Printed all double excitations greater than 0.144426
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354678 9.651266
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354677 9.651246
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 -124.175491457655369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9542 %
Double Excitation Contribution : 6.0458 %
||T1||/||T2|| : 3.9421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.919596 |
| 1 1 | 2 5 | 110 | | -0.226657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087797 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.059700 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078838 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.056301 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.056092 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.056301 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.056092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049176
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.393871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141556391 8.5486097966
2 0.3695239017 10.0552568639
3 0.3908693705 10.6360966162
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.216012585070388
@@ 1 2 -124.160644322446998
@@ 1 3 -124.139298853659682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7162 %
Double Excitation Contribution (+/-): 0.2492 % / 1.0346 %
||T1||/||T2|| : 8.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939725 |
| 1 1 | 3 5 | 111 | | 0.304180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033521 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038396 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023748 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023506 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023748 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0101 %
Double Excitation Contribution (+/-): 0.1446 % / 0.8453 %
||T1||/||T2|| : 10.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.964259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029908 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026889 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022416 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032479 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9968 %
Double Excitation Contribution (+/-): 1.3602 % / 1.6430 %
||T1||/||T2|| : 5.6831
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 | 136 | | 0.637976 |
| 2 2 | 2 1 | 137 | | 0.220417 |
| 3 3 | 1 1 | 151 | | 0.637859 |
| 3 3 | 2 1 | 152 | | 0.220376 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034659
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= 0.390869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314165 8.548869
2 0.369527 10.055347
3 0.390854 10.635679
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.139314188341871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7162 %
Double Excitation Contribution (+/-): 0.2492 % / 1.0346 %
||T1||/||T2|| : 8.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939725 |
| 1 1 | 3 5 | 111 | | 0.304180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033521 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038396 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023747 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023506 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023747 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0100 %
Double Excitation Contribution (+/-): 0.1447 % / 0.8453 %
||T1||/||T2|| : 10.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.964227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029907 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026888 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022415 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032478 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9969 %
Double Excitation Contribution (+/-): 1.3601 % / 1.6430 %
||T1||/||T2|| : 5.6832
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 | 136 | | 0.637962 |
| 2 2 | 2 1 | 137 | | 0.220410 |
| 3 3 | 1 1 | 151 | | 0.637845 |
| 3 3 | 2 1 | 152 | | 0.220369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034659
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= 0.369527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314262 8.551511
2 0.369570 10.056524
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.160597752489693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7184 %
Double Excitation Contribution (+/-): 0.2486 % / 1.0330 %
||T1||/||T2|| : 8.7766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939729 |
| 1 1 | 3 5 | 111 | | 0.304204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033502 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038388 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023708 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023472 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023708 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0113 %
Double Excitation Contribution (+/-): 0.1442 % / 0.8445 %
||T1||/||T2|| : 10.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.964223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029901 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026890 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022414 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.032468 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.032468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019887
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314520 8.558529
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314519 8.558508
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.215648832477115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7272 %
Double Excitation Contribution (+/-): 0.2465 % / 1.0264 %
||T1||/||T2|| : 8.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.939695 |
| 1 1 | 3 5 | 111 | | 0.304447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033461 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.038359 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023500 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023313 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023500 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.530278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331287169 6.3437550863
2 0.4327172524 11.7748354106
3 0.5157030912 14.0329949538
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.297039507230522
@@ 2 2 -124.097450971696972
@@ 2 3 -124.014465132912534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9730 %
Double Excitation Contribution : 6.0270 %
||T1||/||T2|| : 3.9487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928489 |
| 2 1 | 2 5 | 62 | | 0.240551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094280 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111439 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052834 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064822 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4295 %
Double Excitation Contribution : 11.5705 %
||T1||/||T2|| : 2.7645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.238518 |
| 2 1 | 2 5 | 62 | | 0.893027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081028 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249795 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078448 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188074
Printed all double excitations greater than 0.068031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0285 %
Double Excitation Contribution : 21.9715 %
||T1||/||T2|| : 1.8845
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 | 76 | | -0.187769 |
| 2 1 | 1 4 | 46 | | 0.800658 |
| 2 1 | 2 4 | 47 | | 0.261132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120497 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.131460 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.235296 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.124809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.176668
Printed all double excitations greater than 0.093747
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= 0.515703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233173 6.344963
2 0.432771 11.776290
3 0.515836 14.036623
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= 0.515836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233173 6.344953
2 0.432770 11.776279
3 0.515835 14.036595
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.014332831377402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9776 %
Double Excitation Contribution : 6.0224 %
||T1||/||T2|| : 3.9503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928491 |
| 2 1 | 2 5 | 62 | | 0.240615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094229 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111422 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052825 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064816 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4444 %
Double Excitation Contribution : 11.5556 %
||T1||/||T2|| : 2.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.238669 |
| 2 1 | 2 5 | 62 | | 0.893088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080953 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249707 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078436 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.188090
Printed all double excitations greater than 0.067987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1705 %
Double Excitation Contribution : 21.8295 %
||T1||/||T2|| : 1.8923
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 | 76 | | -0.188449 |
| 2 1 | 1 4 | 46 | | 0.801376 |
| 2 1 | 2 4 | 47 | | 0.261292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120721 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.130597 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.233963 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.123924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.176828
Printed all double excitations greater than 0.093444
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= 0.432770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233413 6.351490
2 0.433059 11.784127
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= 0.433059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233412 6.351470
2 0.433058 11.784104
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 -124.097110361701070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0055 %
Double Excitation Contribution : 5.9945 %
||T1||/||T2|| : 3.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928512 |
| 2 1 | 2 5 | 62 | | 0.241010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093977 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111281 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052777 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064765 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5400 %
Double Excitation Contribution : 11.4600 %
||T1||/||T2|| : 2.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.239491 |
| 2 1 | 2 5 | 62 | | 0.893484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080780 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.248909 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078392 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188191
Printed all double excitations greater than 0.067705
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233925 6.365423
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233924 6.365394
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 -124.296244281089329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928581 |
| 2 1 | 2 5 | 62 | | 0.241801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093416 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110986 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052606 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064664 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.503386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1303588291 3.5472441832
2 0.4249458869 11.5633657973
3 0.4915019940 13.3744495998
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.399809395067095
@@ 2 2 -124.105222337227943
@@ 2 3 -124.038666230105278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3718 %
Double Excitation Contribution (+/-): 0.0910 % / 0.5372 %
||T1||/||T2|| : 12.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.916673 |
| 2 1 | 2 5 | 62 | | 0.384328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026704 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016980 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.1860 % / 1.2369 %
||T1||/||T2|| : 8.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.374318 |
| 2 1 | 2 5 | 62 | | 0.911135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025041 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045212 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038213 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038143 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1591 %
Double Excitation Contribution (+/-): 2.1817 % / 6.6591 %
||T1||/||T2|| : 3.2111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.881092 |
| 2 1 | 2 4 | 47 | | 0.337374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.102074 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.119904 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.134849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190955
Printed all double excitations greater than 0.059467
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= 0.491502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130375 3.547680
2 0.424971 11.564062
3 0.491640 13.378203
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= 0.491640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130375 3.547676
2 0.424971 11.564055
3 0.491640 13.378212
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.038527965511832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3721 %
Double Excitation Contribution (+/-): 0.0910 % / 0.5370 %
||T1||/||T2|| : 12.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.916661 |
| 2 1 | 2 5 | 62 | | 0.384359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026705 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016979 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.1859 % / 1.2365 %
||T1||/||T2|| : 8.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.374405 |
| 2 1 | 2 5 | 62 | | 0.911095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025012 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045223 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038217 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038144 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3312 %
Double Excitation Contribution (+/-): 2.1352 % / 6.5336 %
||T1||/||T2|| : 3.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.881897 |
| 2 1 | 2 4 | 47 | | 0.337713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.100376 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.118349 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.424971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130480 3.550551
2 0.425211 11.570569
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= 0.425211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130480 3.550545
2 0.425210 11.570556
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.104958088712237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.0904 % / 0.5343 %
||T1||/||T2|| : 12.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.916585 |
| 2 1 | 2 5 | 62 | | 0.384568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026650 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016962 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.1833 % / 1.2249 %
||T1||/||T2|| : 8.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.374941 |
| 2 1 | 2 5 | 62 | | 0.910911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024642 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045129 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038181 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038120 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130875 3.561286
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130875 3.561278
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 -124.399293657371231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3872 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5243 %
||T1||/||T2|| : 12.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.916308 |
| 2 1 | 2 5 | 62 | | 0.385331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026420 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016911 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015656
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.530278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331287169 6.3437550863
2 0.4327172524 11.7748354106
3 0.5157030912 14.0329949538
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.297039507230508
@@ 3 2 -124.097450971696958
@@ 3 3 -124.014465132912534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9730 %
Double Excitation Contribution : 6.0270 %
||T1||/||T2|| : 3.9487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928489 |
| 3 1 | 2 5 | 62 | | 0.240551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094280 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111439 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052834 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064822 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4295 %
Double Excitation Contribution : 11.5705 %
||T1||/||T2|| : 2.7645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.238518 |
| 3 1 | 2 5 | 62 | | 0.893027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081028 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249795 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078448 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.188074
Printed all double excitations greater than 0.068031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0285 %
Double Excitation Contribution : 21.9715 %
||T1||/||T2|| : 1.8845
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 | 82 | | -0.187769 |
| 3 1 | 1 4 | 46 | | 0.800658 |
| 3 1 | 2 4 | 47 | | 0.261132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120497 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.235296 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.131460 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.124809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.176668
Printed all double excitations greater than 0.093747
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= 0.515703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233173 6.344963
2 0.432771 11.776290
3 0.515836 14.036623
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= 0.515836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233173 6.344953
2 0.432770 11.776279
3 0.515835 14.036595
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.014332831377388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9776 %
Double Excitation Contribution : 6.0224 %
||T1||/||T2|| : 3.9503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928491 |
| 3 1 | 2 5 | 62 | | 0.240615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094229 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111422 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052825 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064816 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4444 %
Double Excitation Contribution : 11.5556 %
||T1||/||T2|| : 2.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.238669 |
| 3 1 | 2 5 | 62 | | 0.893088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080953 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.249707 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078436 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.188090
Printed all double excitations greater than 0.067987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1705 %
Double Excitation Contribution : 21.8295 %
||T1||/||T2|| : 1.8923
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 | 82 | | -0.188449 |
| 3 1 | 1 4 | 46 | | 0.801376 |
| 3 1 | 2 4 | 47 | | 0.261292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.120721 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.233963 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.130597 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.123924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.176828
Printed all double excitations greater than 0.093444
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= 0.432770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233413 6.351490
2 0.433059 11.784127
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= 0.433059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233412 6.351470
2 0.433058 11.784104
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 -124.097110361701056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0055 %
Double Excitation Contribution : 5.9945 %
||T1||/||T2|| : 3.9600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928512 |
| 3 1 | 2 5 | 62 | | 0.241010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093977 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111281 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052777 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064765 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5400 %
Double Excitation Contribution : 11.4600 %
||T1||/||T2|| : 2.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.239491 |
| 3 1 | 2 5 | 62 | | 0.893484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.080780 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.248909 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.078392 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.078318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188191
Printed all double excitations greater than 0.067705
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233925 6.365423
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233924 6.365394
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 -124.296244281089329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0652 %
Double Excitation Contribution : 5.9348 %
||T1||/||T2|| : 3.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928581 |
| 3 1 | 2 5 | 62 | | 0.241801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093416 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110986 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.052606 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064664 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.064664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048723
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.503386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1303588291 3.5472441832
2 0.4249458869 11.5633657973
3 0.4915019940 13.3744495998
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.399809395067095
@@ 3 2 -124.105222337227914
@@ 3 3 -124.038666230105278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3718 %
Double Excitation Contribution (+/-): 0.0910 % / 0.5372 %
||T1||/||T2|| : 12.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.916673 |
| 3 1 | 2 5 | 62 | | 0.384328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026704 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016980 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.1860 % / 1.2369 %
||T1||/||T2|| : 8.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.374318 |
| 3 1 | 2 5 | 62 | | 0.911135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037739 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045212 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038213 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038143 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1591 %
Double Excitation Contribution (+/-): 2.1817 % / 6.6591 %
||T1||/||T2|| : 3.2111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.881092 |
| 3 1 | 2 4 | 47 | | 0.337374 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.119904 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.102074 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.134849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190955
Printed all double excitations greater than 0.059467
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= 0.491502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130375 3.547680
2 0.424971 11.564062
3 0.491640 13.378203
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= 0.491640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130375 3.547676
2 0.424971 11.564055
3 0.491640 13.378212
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.038527965511832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3721 %
Double Excitation Contribution (+/-): 0.0910 % / 0.5370 %
||T1||/||T2|| : 12.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.916661 |
| 3 1 | 2 5 | 62 | | 0.384359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026705 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016979 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution (+/-): 0.1859 % / 1.2365 %
||T1||/||T2|| : 8.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.374405 |
| 3 1 | 2 5 | 62 | | 0.911095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037732 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045223 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038217 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038144 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3312 %
Double Excitation Contribution (+/-): 2.1352 % / 6.5336 %
||T1||/||T2|| : 3.2459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.881897 |
| 3 1 | 2 4 | 47 | | 0.337713 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.118349 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.100376 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058886
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= 0.424971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130480 3.550551
2 0.425211 11.570569
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= 0.425211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130480 3.550545
2 0.425210 11.570556
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.104958088712223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.0904 % / 0.5343 %
||T1||/||T2|| : 12.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.916585 |
| 3 1 | 2 5 | 62 | | 0.384568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026650 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016962 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.1833 % / 1.2249 %
||T1||/||T2|| : 8.3675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.374941 |
| 3 1 | 2 5 | 62 | | 0.910911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037296 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045129 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038181 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038120 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130875 3.561286
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.130875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130875 3.561278
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 -124.399293657371217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3872 %
Double Excitation Contribution (+/-): 0.0885 % / 0.5243 %
||T1||/||T2|| : 12.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.916308 |
| 3 1 | 2 5 | 62 | | 0.385331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026420 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016911 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.024486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015656
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.452979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3871489446 10.5348586791
2 0.4138009430 11.2600964452
3 0.4297849314 11.6950428961
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.143019279505310
@@ 4 2 -124.116367281187920
@@ 4 3 -124.100383292739380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6474 %
Double Excitation Contribution : 63.3526 %
||T1||/||T2|| : 0.7606
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 | 46 | | 0.377431 |
| 2 3 | 2 1 | 47 | | 0.131749 |
| 3 2 | 1 1 | 31 | | 0.377431 |
| 3 2 | 2 1 | 32 | | 0.131749 |
| 4 1 | 1 5 | 25 | | -0.203614 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.657116 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269783 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.121074
Printed all double excitations greater than 0.159189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6808 %
Double Excitation Contribution : 10.3192 %
||T1||/||T2|| : 2.9480
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 | 46 | | -0.628943 |
| 2 3 | 2 1 | 47 | | -0.217793 |
| 3 2 | 1 1 | 31 | | 0.628943 |
| 3 2 | 2 1 | 32 | | 0.217793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082101 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.082101 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.082101 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.082101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.189400
Printed all double excitations greater than 0.064247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9641 %
Double Excitation Contribution : 41.0359 %
||T1||/||T2|| : 1.1987
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 | 46 | | -0.496839 |
| 2 3 | 2 1 | 47 | | -0.171519 |
| 3 2 | 1 1 | 31 | | -0.496839 |
| 3 2 | 2 1 | 32 | | -0.171519 |
| 4 1 | 1 5 | 25 | | -0.173136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.497681 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.199433 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.199433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.153576
Printed all double excitations greater than 0.128119
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= 0.429785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387363 10.540688
2 0.413881 11.262265
3 0.429941 11.699292
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= 0.429941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387362 10.540652
2 0.413880 11.262255
3 0.429940 11.699265
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.100228116681947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8555 %
Double Excitation Contribution : 63.1445 %
||T1||/||T2|| : 0.7640
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 | 46 | | 0.378683 |
| 2 3 | 2 1 | 47 | | 0.132157 |
| 3 2 | 1 1 | 31 | | 0.378683 |
| 3 2 | 2 1 | 32 | | 0.132157 |
| 4 1 | 1 5 | 25 | | -0.203506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.655887 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269372 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.121418
Printed all double excitations greater than 0.158927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7310 %
Double Excitation Contribution : 10.2690 %
||T1||/||T2|| : 2.9560
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 | 46 | | -0.629137 |
| 2 3 | 2 1 | 47 | | -0.217800 |
| 3 2 | 1 1 | 31 | | 0.629137 |
| 3 2 | 2 1 | 32 | | 0.217800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081751 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081751 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081751 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.8324 %
Double Excitation Contribution : 41.1676 %
||T1||/||T2|| : 1.1954
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 | 46 | | -0.496161 |
| 2 3 | 2 1 | 47 | | -0.171219 |
| 3 2 | 1 1 | 31 | | -0.496161 |
| 3 2 | 2 1 | 32 | | -0.171219 |
| 4 1 | 1 5 | 25 | | -0.173837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.499072 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.200055 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.200055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.153405
Printed all double excitations greater than 0.128324
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= 0.413880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387508 10.544629
2 0.413935 11.263736
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.116233541774790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9924 %
Double Excitation Contribution : 63.0076 %
||T1||/||T2|| : 0.7662
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 | 46 | | 0.379511 |
| 2 3 | 2 1 | 47 | | 0.132411 |
| 3 2 | 1 1 | 31 | | 0.379511 |
| 3 2 | 2 1 | 32 | | 0.132411 |
| 4 1 | 1 5 | 25 | | -0.203430 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.655071 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.269113 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.269113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.121643
Printed all double excitations greater than 0.158755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7631 %
Double Excitation Contribution : 10.2369 %
||T1||/||T2|| : 2.9612
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 | 46 | | -0.629261 |
| 2 3 | 2 1 | 47 | | -0.217806 |
| 3 2 | 1 1 | 31 | | 0.629261 |
| 3 2 | 2 1 | 32 | | 0.217806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.081521 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.081521 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.081521 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.081521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189487
Printed all double excitations greater than 0.063990
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387742 10.551007
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387740 10.550954
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.142427773394218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2287 %
Double Excitation Contribution : 62.7713 %
||T1||/||T2|| : 0.7701
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 | 46 | | 0.380933 |
| 2 3 | 2 1 | 47 | | 0.132868 |
| 3 2 | 1 1 | 31 | | 0.380933 |
| 3 2 | 2 1 | 32 | | 0.132868 |
| 4 1 | 1 5 | 25 | | -0.203275 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.653666 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.268646 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.268646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.122031
Printed all double excitations greater than 0.158457
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.445269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3739820431 10.1765690631
2 0.4031294719 10.9697109468
3 0.4232286769 11.5166381353
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156186181018072
@@ 4 2 -124.127038752225076
@@ 4 3 -124.106939547264616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3134 %
Double Excitation Contribution (+/-): 1.6059 % / 51.0807 %
||T1||/||T2|| : 0.9476
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 | 46 | | -0.457179 |
| 2 3 | 2 1 | 47 | | -0.158216 |
| 3 2 | 1 1 | 31 | | 0.457179 |
| 3 2 | 2 1 | 32 | | 0.158216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.589808 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.253823 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.253823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.137570
Printed all double excitations greater than 0.145171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6616 %
Double Excitation Contribution (+/-): 0.7994 % / 2.5390 %
||T1||/||T2|| : 5.3809
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 | 46 | | 0.649987 |
| 2 3 | 2 1 | 47 | | 0.225590 |
| 3 2 | 1 1 | 31 | | 0.649987 |
| 3 2 | 2 1 | 32 | | 0.225590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040877 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2494 %
Double Excitation Contribution (+/-): 0.8816 % / 8.8689 %
||T1||/||T2|| : 3.0423
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 | 46 | | -0.630982 |
| 2 3 | 2 1 | 47 | | -0.216960 |
| 3 2 | 1 1 | 31 | | 0.630982 |
| 3 2 | 2 1 | 32 | | 0.216960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.203715 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.086414 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.086414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.189999
Printed all double excitations greater than 0.062452
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= 0.423229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374253 10.183949
2 0.403177 10.970996
3 0.423358 11.520160
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= 0.423358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374252 10.183912
2 0.403177 10.971014
3 0.423358 11.520163
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.106810008223363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6054 %
Double Excitation Contribution (+/-): 1.5945 % / 50.8001 %
||T1||/||T2|| : 0.9532
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 | 46 | | -0.458590 |
| 2 3 | 2 1 | 47 | | -0.158693 |
| 3 2 | 1 1 | 31 | | 0.458590 |
| 3 2 | 2 1 | 32 | | 0.158693 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.588142 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.253168 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.253168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.137993
Printed all double excitations greater than 0.144768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6763 %
Double Excitation Contribution (+/-): 0.7965 % / 2.5272 %
||T1||/||T2|| : 5.3932
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 | 46 | | 0.650049 |
| 2 3 | 2 1 | 47 | | 0.225579 |
| 3 2 | 1 1 | 31 | | 0.650049 |
| 3 2 | 2 1 | 32 | | 0.225579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040696 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2101 %
Double Excitation Contribution (+/-): 0.8784 % / 8.9115 %
||T1||/||T2|| : 3.0356
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 | 46 | | -0.630867 |
| 2 3 | 2 1 | 47 | | -0.216842 |
| 3 2 | 1 1 | 31 | | 0.630867 |
| 3 2 | 2 1 | 32 | | 0.216842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.204740 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.086870 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.086870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.189958
Printed all double excitations greater than 0.062578
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= 0.403177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374494 10.190499
2 0.403228 10.972394
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.126940134824437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.8673 %
Double Excitation Contribution (+/-): 1.5835 % / 50.5492 %
||T1||/||T2|| : 0.9582
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 | 46 | | -0.459859 |
| 2 3 | 2 1 | 47 | | -0.159101 |
| 3 2 | 1 1 | 31 | | 0.459859 |
| 3 2 | 2 1 | 32 | | 0.159101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.586646 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.252584 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.252584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.138372
Printed all double excitations greater than 0.144406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6903 %
Double Excitation Contribution (+/-): 0.7937 % / 2.5160 %
||T1||/||T2|| : 5.4050
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 | 46 | | 0.650111 |
| 2 3 | 2 1 | 47 | | 0.225551 |
| 3 2 | 1 1 | 31 | | 0.650111 |
| 3 2 | 2 1 | 32 | | 0.225551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.040539 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.040539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036385
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374835 10.199766
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374833 10.199728
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.155335116662911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.2385 %
Double Excitation Contribution (+/-): 1.5693 % / 50.1922 %
||T1||/||T2|| : 0.9654
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 | 46 | | -0.461645 |
| 2 3 | 2 1 | 47 | | -0.159689 |
| 3 2 | 1 1 | 31 | | 0.461645 |
| 3 2 | 2 1 | 32 | | 0.159689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.584512 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.251741 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.251741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.138908
Printed all double excitations greater than 0.143891
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1515734782
Total MP2 energy: -124.5048957725
Total CC2 energy: -124.5109861362
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3582289 | 9.74790 | 78622.156 | 97.04 |
| ^1A1 | 2 | 0.4097646 | 11.15026 | 89932.931 | 94.13 |
| ^1A1 | 3 | 0.4146704 | 11.28376 | 91009.632 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3145312 | 8.55883 | 69031.612 | 99.41 |
| ^3A1 | 2 | 0.3647050 | 9.92413 | 80043.491 | 99.57 |
| ^3A1 | 3 | 0.3875170 | 10.54487 | 85050.153 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2353502 | 6.40420 | 51653.396 | 97.11 |
| ^1B1 | 2 | 0.4407969 | 11.99469 | 96743.742 | 96.69 |
| ^1B1 | 3 | 0.5206155 | 14.16667 | 114261.883 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1237596 | 3.36767 | 27162.096 | 99.69 |
| ^3B1 | 2 | 0.4248927 | 11.56192 | 93253.159 | 99.43 |
| ^3B1 | 3 | 0.4940149 | 13.44283 | 108423.735 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2353502 | 6.40420 | 51653.396 | 97.11 |
| ^1B2 | 2 | 0.4407969 | 11.99469 | 96743.742 | 96.69 |
| ^1B2 | 3 | 0.5206155 | 14.16667 | 114261.883 | 93.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1237596 | 3.36767 | 27162.096 | 99.69 |
| ^3B2 | 2 | 0.4248927 | 11.56192 | 93253.159 | 99.43 |
| ^3B2 | 3 | 0.4940149 | 13.44283 | 108423.735 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4097645 | 11.15026 | 89932.905 | 92.86 |
| ^1A2 | 2 | 0.4098366 | 11.15222 | 89948.731 | 93.45 |
| ^1A2 | 3 | 0.6353852 | 17.28971 | 139450.937 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3993315 | 10.86636 | 87643.128 | 97.88 |
| ^3A2 | 2 | 0.4091296 | 11.13298 | 89793.568 | 97.65 |
| ^3A2 | 3 | 0.6226815 | 16.94402 | 136662.781 | 99.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1527572329
2 ^1A1 -124.1012215498
3 ^1A1 -124.0963157385
1 ^3A1 -124.1964549639
2 ^3A1 -124.1462811524
3 ^3A1 -124.1234691230
1 ^1B1 -124.2756359466
2 ^1B1 -124.0701892098
3 ^1B1 -123.9903706848
1 ^3B1 -124.3872265191
2 ^3B1 -124.0860934749
3 ^3B1 -124.0169712468
1 ^1B2 -124.2756359466
2 ^1B2 -124.0701892098
3 ^1B2 -123.9903706848
1 ^3B2 -124.3872265191
2 ^3B2 -124.0860934749
3 ^3B2 -124.0169712468
1 ^1A2 -124.1012216667
2 ^1A2 -124.1011495598
3 ^1A2 -123.8756009112
1 ^3A2 -124.1116546601
2 ^3A2 -124.1018565310
3 ^3A2 -123.8883046838
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.5109861362
Total CCSD energy: -124.5171154415
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3623137 | 9.85906 | 79518.661 | 95.25 |
| ^1A1 | 2 | 0.4056658 | 11.03873 | 89033.344 | 72.93 |
| ^1A1 | 3 | 0.4100912 | 11.15915 | 90004.617 | 89.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3207400 | 8.72778 | 70394.304 | 99.02 |
| ^3A1 | 2 | 0.3719685 | 10.12178 | 81637.643 | 99.21 |
| ^3A1 | 3 | 0.3938708 | 10.71777 | 86444.639 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2358755 | 6.41850 | 51768.691 | 94.79 |
| ^1B1 | 2 | 0.4379625 | 11.91757 | 96121.657 | 90.80 |
| ^1B1 | 3 | 0.5302775 | 14.42958 | 116382.459 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1301755 | 3.54226 | 28570.218 | 99.49 |
| ^3B1 | 2 | 0.4294223 | 11.68517 | 94247.298 | 98.91 |
| ^3B1 | 3 | 0.5033857 | 13.69782 | 110480.387 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2358755 | 6.41850 | 51768.691 | 94.79 |
| ^1B2 | 2 | 0.4379625 | 11.91757 | 96121.657 | 90.80 |
| ^1B2 | 3 | 0.5302775 | 14.42958 | 116382.459 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1301755 | 3.54226 | 28570.218 | 99.49 |
| ^3B2 | 2 | 0.4294223 | 11.68517 | 94247.298 | 98.91 |
| ^3B2 | 3 | 0.5033857 | 13.69782 | 110480.387 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4056647 | 11.03870 | 89033.112 | 64.33 |
| ^1A2 | 2 | 0.4206666 | 11.44692 | 92325.648 | 93.58 |
| ^1A2 | 3 | 0.4529786 | 12.32617 | 99417.310 | 36.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4002122 | 10.89033 | 87836.416 | 81.51 |
| ^3A2 | 2 | 0.4080451 | 11.10347 | 89555.539 | 97.94 |
| ^3A2 | 3 | 0.4452692 | 12.11639 | 97725.296 | 72.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1548017590
2 ^1A1 -124.1114496730
3 ^1A1 -124.1070242296
1 ^3A1 -124.1963753919
2 ^3A1 -124.1451469655
3 ^3A1 -124.1232446802
1 ^1B1 -124.2812399261
2 ^1B1 -124.0791529418
3 ^1B1 -123.9868379368
1 ^3B1 -124.3869399509
2 ^3B1 -124.0876931511
3 ^3B1 -124.0137297554
1 ^1B2 -124.2812399261
2 ^1B2 -124.0791529418
3 ^1B2 -123.9868379368
1 ^3B2 -124.3869399509
2 ^3B2 -124.0876931511
3 ^3B2 -124.0137297554
1 ^1A2 -124.1114507298
2 ^1A2 -124.0964488322
3 ^1A2 -124.0641368431
1 ^3A2 -124.1169032781
2 ^3A2 -124.1090703761
3 ^3A2 -124.0718462283
Total SCF energy: -124.1515734782
Total RSTAR energy: -124.5171154415
Total CC3 energy: -124.5301682241
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3546768 | 9.65125 | 77842.552 | 93.95 |
| ^1A1 | 2 | 0.3877409 | 10.55097 | 85099.286 | 47.85 |
| ^1A1 | 3 | 0.4033373 | 10.97537 | 88522.315 | 83.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3145194 | 8.55851 | 69029.027 | 98.73 |
| ^3A1 | 2 | 0.3695705 | 10.05652 | 81111.342 | 99.01 |
| ^3A1 | 3 | 0.3908540 | 10.63568 | 85782.545 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2339239 | 6.36539 | 51340.371 | 94.07 |
| ^1B1 | 2 | 0.4330579 | 11.78410 | 95045.214 | 88.54 |
| ^1B1 | 3 | 0.5158354 | 14.03660 | 113212.782 | 78.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1308746 | 3.56128 | 28723.647 | 99.39 |
| ^3B1 | 2 | 0.4252101 | 11.57056 | 93322.837 | 98.59 |
| ^3B1 | 3 | 0.4916403 | 13.37821 | 107902.564 | 91.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2339239 | 6.36539 | 51340.371 | 94.07 |
| ^1B2 | 2 | 0.4330579 | 11.78410 | 95045.214 | 88.54 |
| ^1B2 | 3 | 0.5158354 | 14.03660 | 113212.782 | 78.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1308746 | 3.56128 | 28723.647 | 99.39 |
| ^3B2 | 2 | 0.4252101 | 11.57056 | 93322.837 | 98.59 |
| ^3B2 | 3 | 0.4916403 | 13.37821 | 107902.564 | 91.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3877405 | 10.55095 | 85099.192 | 37.23 |
| ^1A2 | 2 | 0.4139347 | 11.26374 | 90848.161 | 89.76 |
| ^1A2 | 3 | 0.4299401 | 11.69927 | 94360.946 | 58.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3748331 | 10.19973 | 82266.357 | 48.24 |
| ^3A2 | 2 | 0.4032281 | 10.97239 | 88498.335 | 96.69 |
| ^3A2 | 3 | 0.4233582 | 11.52016 | 92916.388 | 90.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1754914577
2 ^1A1 -124.1424273426
3 ^1A1 -124.1268308769
1 ^3A1 -124.2156488325
2 ^3A1 -124.1605977525
3 ^3A1 -124.1393141883
1 ^1B1 -124.2962442811
2 ^1B1 -124.0971103617
3 ^1B1 -124.0143328314
1 ^3B1 -124.3992936574
2 ^3B1 -124.1049580887
3 ^3B1 -124.0385279655
1 ^1B2 -124.2962442811
2 ^1B2 -124.0971103617
3 ^1B2 -124.0143328314
1 ^3B2 -124.3992936574
2 ^3B2 -124.1049580887
3 ^3B2 -124.0385279655
1 ^1A2 -124.1424277734
2 ^1A2 -124.1162335418
3 ^1A2 -124.1002281167
1 ^3A2 -124.1553351167
2 ^3A2 -124.1269401348
3 ^3A2 -124.1068100082
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28306.560 2872.655
Date and time (Linux) : Wed Oct 9 16:30:12 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 51 minutes 48 seconds
Total wall time used in DALTON: 47 minutes 53 seconds
Date and time (Linux) : Wed Oct 9 16:30:12 2019
Host name : nazare066.cluster
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