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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:30:14 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.21071248 Isotope 1
5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.255647 0.000000 1.000000 0.000000
IC 21.255647 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23776.22 MHz ( 0.793089 cm-1)
@ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427
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 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.16 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
-26.383225 -7.696234 -1.637940 -0.790072 -0.437012
-0.240617
Huckel EWMO eigenvalues for symmetry : 2
-0.743116 -0.296784
Huckel EWMO eigenvalues for symmetry : 3
-0.743116 -0.296784
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:30:14 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.951244098 1.53D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.987787
@ MULPOP B 0.70; F -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.032051465 8.03D-01 -8.08D-02 5 1 1 0
Virial theorem: -V/T = 2.014313
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.054596410 1.15D-01 -2.25D-02 5 1 1 0
Virial theorem: -V/T = 2.003126
@ MULPOP B 0.48; F -0.48;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.056756630 4.99D-02 -2.16D-03 5 1 1 0
Virial theorem: -V/T = 2.003336
@ MULPOP B 0.48; F -0.48;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.057341478 2.18D-02 -5.85D-04 5 1 1 0
Virial theorem: -V/T = 2.003492
@ MULPOP B 0.48; F -0.48;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.057482837 3.94D-03 -1.41D-04 5 1 1 0
Virial theorem: -V/T = 2.003475
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 7 -124.057486694 6.43D-04 -3.86D-06 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 8 -124.057486762 1.37D-04 -6.80D-08 5 1 1 0
Virial theorem: -V/T = 2.003475
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 9 -124.057486763 1.45D-05 -1.02D-09 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 10 -124.057486763 2.49D-06 -1.49D-11 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 11 -124.057486763 5.26D-07 -9.66D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.057486763469 5.26D-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 -26.25258337 -7.81066052 -1.49951374 -0.66981385 -0.46230591
0.13600760 0.18441306 0.33778939 0.52101542 0.63073785
0.78373667 0.99692632 1.16151485 1.52982843 1.83911925
1.88903362 1.97545165 2.32185796 2.38740443 2.66625832
3.13803716 3.65316983 3.94638065 4.74838493 5.47333394
2 B1 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290
1.13161884 1.79155682 1.86742836 2.05438978 2.39970774
2.83119430 4.07703362 7.44812003 7.50600636 9.07217678
9.14196322
3 B2 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290
1.13161884 1.79155682 1.86742836 2.05438978 2.39970774
2.83119430 4.07703362 7.44812003 7.50600636 9.07217678
9.14196322
4 A2 0.52101542 1.83911925 1.97545165 2.38740443 7.44751261
8.92563186
E(LUMO) : 0.02923295 au (symmetry 3)
- E(HOMO) : -0.46230591 au (symmetry 1)
------------------------------------------
gap : 0.49153886 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.403 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.057486763469
@ Nuclear repulsion: 13.636363636364
@ Electronic energy: -137.693850399833
@ Final gradient norm: 0.000000526479
Date and time (Linux) : Wed Oct 9 16:30:14 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 0.0001 0.9983 -0.0046 0.0069 -0.0056 0.0036 -0.0007
2 B :s 0.0004 -0.0085 0.0719 -0.5911 -0.8143 0.3118 -0.3547
3 B :s -0.0001 0.0024 -0.0046 -0.0203 -0.0153 0.0676 -1.0890
4 B :s 0.0002 -0.0016 -0.0077 0.1595 -0.0226 -0.1324 4.7574
5 B :pz -0.0003 0.0095 0.0721 -0.1779 0.4301 0.7205 0.1786
6 B :pz 0.0011 -0.0078 -0.0213 0.0352 -0.0143 -0.5130 0.1339
7 B :pz 0.0004 -0.0030 -0.0162 0.0762 -0.0752 0.8170 -0.1346
8 B :dxx -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509
9 B :dyy -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509
10 B :dzz -0.0000 0.0007 0.0065 -0.0178 0.0125 0.0028 -0.1432
11 B :dxx -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069
12 B :dyy -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069
13 B :dzz 0.0003 0.0009 0.0038 -0.0169 0.0135 0.0332 -0.8595
14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072
15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072
16 B :fzzz -0.0000 -0.0001 0.0037 -0.0061 0.0018 0.0361 -0.0087
17 F :s 0.9949 0.0000 -0.0074 0.0036 -0.0011 -0.0043 -0.0016
18 F :s -0.0178 0.0004 0.9435 0.1634 0.0281 -0.2230 -0.0790
19 F :s 0.0062 -0.0004 0.0017 -0.0038 0.0001 0.0719 0.0317
20 F :s -0.0000 0.0025 0.0130 0.0639 0.0161 -0.6614 -0.2244
21 F :pz -0.0013 -0.0003 -0.0233 0.7138 -0.4655 0.3080 -0.0395
22 F :pz 0.0002 -0.0007 -0.0168 0.0035 0.0049 -0.0243 0.0344
23 F :pz 0.0010 -0.0011 0.0018 0.0125 -0.0417 0.1248 -0.0687
27 F :dxx 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295
28 F :dyy 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295
29 F :dzz 0.0026 -0.0000 0.0045 -0.0139 0.0048 0.0565 0.0139
Orbital 8 9 10 11 12 13 14
1 B :s 0.0301 0.0000 0.1853 -0.4541 0.1523 0.0746 0.0500
2 B :s 0.3574 0.0000 1.0355 -2.6549 0.5708 0.3437 0.1566
3 B :s 0.2014 0.0000 -0.2503 1.4193 0.1122 -0.0728 0.4163
4 B :s -1.0704 -0.0000 0.4970 -3.1497 -1.1349 0.4969 -0.5987
5 B :pz 0.5599 0.0000 0.3539 0.3660 -0.4434 3.0778 -3.9422
6 B :pz 1.3276 -0.0000 0.4007 0.1368 0.7235 -4.2482 7.3734
7 B :pz -1.5197 -0.0000 0.1574 0.0055 -0.4235 0.0047 1.2387
8 B :dxx 0.0259 -0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487
9 B :dyy 0.0259 0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487
10 B :dzz 0.0279 0.0000 -0.0674 0.1802 0.0543 0.0736 0.0834
11 B :dxx 0.1968 0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580
12 B :dyy 0.1968 -0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580
13 B :dzz -0.0211 0.0000 0.6635 1.6760 -0.1976 0.1156 1.3321
14 B :fxxz -0.0733 0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298
15 B :fyyz -0.0733 -0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298
16 B :fzzz -0.0996 -0.0000 0.0274 0.0293 0.0152 0.3823 -0.3980
17 F :s -0.0096 -0.0000 0.0541 0.0297 0.0227 0.0634 0.1199
18 F :s -0.0713 -0.0000 -0.0713 -0.0154 -0.0939 0.5058 0.6236
19 F :s -0.1072 -0.0000 -0.0491 -0.0143 -0.3649 0.6366 0.8016
20 F :s 0.8240 0.0000 -0.9903 -0.7280 1.8768 -3.5822 -6.1231
21 F :pz 0.3759 0.0000 0.0872 0.0331 -0.2705 -0.0131 0.0837
22 F :pz -0.0151 -0.0000 -0.2355 -0.1543 -1.1125 -0.4809 -0.7456
23 F :pz 0.0162 0.0000 0.9491 0.7150 1.2746 0.8248 2.2967
24 F :dxx -0.0094 0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572
25 F :dyy -0.0094 -0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572
26 F :dzz -0.0089 0.0000 -0.0027 -0.0015 -0.0329 0.0596 0.0637
27 F :dxx -0.0934 0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963
28 F :dyy -0.0934 -0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963
29 F :dzz -0.0583 0.0000 -0.0472 -0.0231 -0.2571 0.5069 0.6884
30 F :fxxz 0.0040 -0.0003 0.0149 0.0091 0.0755 0.0263 0.0484
31 F :fyyz 0.0040 0.0003 0.0149 0.0091 0.0755 0.0263 0.0484
32 F :fzzz 0.0009 0.0000 0.0163 0.0099 0.0760 0.0298 0.0469
Orbital 15
8 B :dxx 0.0259
9 B :dyy -0.0259
11 B :dxx -0.0290
12 B :dyy 0.0290
14 B :fxxz 0.4699
15 B :fyyz -0.4699
27 F :dxx 0.1352
28 F :dyy -0.1352
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803
2 B :px 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287
3 B :px -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474
4 B :dxz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784
5 B :dxz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934
6 B :fxxx 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
7 B :fxyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
8 B :fxzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021
9 F :px -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321
10 F :px 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164
11 F :px -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219
13 F :dxz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753
14 F :fxxx -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
15 F :fxyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
16 F :fxzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100
Orbital 8 9 10 11
1 B :px 0.0000 -0.0231 0.3396 0.4552
2 B :px 0.0000 -0.1539 -5.5178 -0.5063
3 B :px 0.0000 0.1145 0.6318 -0.1957
4 B :dxz -0.0000 -1.1134 0.0365 -0.0493
5 B :dxz 0.0000 0.7104 -0.0785 -0.3814
6 B :fxxx -0.2041 -0.0354 0.8646 0.1014
7 B :fxyy 0.6124 -0.0354 0.8646 0.1014
8 B :fxzz 0.0000 0.2935 0.7838 -0.4449
9 F :px -0.0000 0.0221 -0.0191 0.0185
10 F :px 0.0000 -0.0202 0.0371 -0.1837
11 F :px -0.0000 -0.3093 0.0941 0.5013
13 F :dxz -0.0000 -0.0903 -0.0543 -1.0231
14 F :fxxx -0.0004 0.0061 -0.0031 0.0127
15 F :fxyy 0.0013 0.0061 -0.0031 0.0127
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803
2 B :py 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287
3 B :py -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474
4 B :dyz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784
5 B :dyz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934
6 B :fxxy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
7 B :fyyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
8 B :fyzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021
9 F :py -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321
10 F :py 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164
11 F :py -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219
13 F :dyz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753
14 F :fxxy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
15 F :fyyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
16 F :fyzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100
Orbital 8 9 10 11
1 B :py 0.0000 -0.0231 0.3396 0.4552
2 B :py 0.0000 -0.1539 -5.5178 -0.5063
3 B :py 0.0000 0.1145 0.6318 -0.1957
4 B :dyz -0.0000 -1.1134 0.0365 -0.0493
5 B :dyz 0.0000 0.7104 -0.0785 -0.3814
6 B :fxxy 0.6124 -0.0354 0.8646 0.1014
7 B :fyyy -0.2041 -0.0354 0.8646 0.1014
8 B :fyzz 0.0000 0.2935 0.7838 -0.4449
9 F :py -0.0000 0.0221 -0.0191 0.0185
10 F :py 0.0000 -0.0202 0.0371 -0.1837
11 F :py -0.0000 -0.3093 0.0941 0.5013
13 F :dyz -0.0000 -0.0903 -0.0543 -1.0231
14 F :fxxy 0.0013 0.0061 -0.0031 0.0127
15 F :fyyy -0.0004 0.0061 -0.0031 0.0127
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0452 -0.0518 1.1920 0.1085 -0.0025 -0.0123
2 B :dxy 1.0231 0.0580 -0.6126 -0.1399 0.0201 0.0370
3 B :fxyz 0.0063 -0.9398 -0.0112 -0.3507 0.0503 0.0429
4 F :dxy 0.0015 0.0074 0.0006 -0.0093 -0.0188 1.1600
5 F :dxy 0.0133 -0.2704 -0.0706 0.9730 0.0062 -0.5826
6 F :fxyz -0.0007 0.0105 -0.0014 0.0009 1.0008 0.0183
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:30:14 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2526
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8107
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.3950383542901363
Iter. 1: Coupled cluster CC2 energy : -124.3943433915310379
Iter. 2: Coupled cluster CC2 energy : -124.4015898842382057
Iter. 3: Coupled cluster CC2 energy : -124.4058392456650921
Iter. 4: Coupled cluster CC2 energy : -124.4068339871440401
Iter. 5: Coupled cluster CC2 energy : -124.4070293030642205
Iter. 6: Coupled cluster CC2 energy : -124.4071563479301261
Iter. 7: Coupled cluster CC2 energy : -124.4071996987423461
Iter. 8: Coupled cluster CC2 energy : -124.4071905227123409
Iter. 9: Coupled cluster CC2 energy : -124.4071896088155995
Iter. 10: Coupled cluster CC2 energy : -124.4071897807963012
Iter. 11: Coupled cluster CC2 energy : -124.4071893606702019
Iter. 12: Coupled cluster CC2 energy : -124.4071891653721025
Iter. 13: Coupled cluster CC2 energy : -124.4071889798295842
Iter. 14: Coupled cluster CC2 energy : -124.4071888596907058
Iter. 15: Coupled cluster CC2 energy : -124.4071888172220213
Iter. 16: Coupled cluster CC2 energy : -124.4071887923236801
Iter. 17: Coupled cluster CC2 energy : -124.4071887935498353
CC2 energy converged to within 0.10D-07 is -124.407188793550
Final 2-norm of the CC vector function: 3.86564020D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total MP2 energy: -124.3950383543
Total CC2 energy: -124.4071887935
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201958370 5.9918335231
2 0.2217593794 6.0343796742
3 0.3425498141 9.3212546017
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.186992956509371
@@ 1 2 -124.185429414181385
@@ 1 3 -124.064638979479568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3916 %
Double Excitation Contribution : 9.6084 %
||T1||/||T2|| : 3.0672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.655227 |
| 3 3 | 1 1 | 97 | | 0.655227 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067123 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.067123 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.108494 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.108494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8369 %
Double Excitation Contribution : 12.1631 %
||T1||/||T2|| : 2.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.631352 |
| 3 3 | 1 1 | 97 | | 0.631352 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.105857 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.178791 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.187443
Printed all double excitations greater than 0.069751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6373 %
Double Excitation Contribution : 5.3627 %
||T1||/||T2|| : 4.2009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.917523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.055111 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.053571 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.070501 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.070501 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.048863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046315
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2136115696 5.8126664934
2 0.2187582704 5.9527153439
3 0.2437423587 6.6325669702
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193577223902352
@@ 1 2 -124.188430523187435
@@ 1 3 -124.163446434874103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3119 %
Double Excitation Contribution (+/-): 1.9372 % / 1.7510 %
||T1||/||T2|| : 5.1102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674677 |
| 3 3 | 1 1 | 97 | | 0.674677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.084393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0601 %
Double Excitation Contribution (+/-): 1.1929 % / 2.7470 %
||T1||/||T2|| : 4.9378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.675375 |
| 3 3 | 1 1 | 97 | | -0.675375 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.093899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.2525 % / 0.5980 %
||T1||/||T2|| : 10.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.889738 |
| 1 1 | 3 3 | 57 | | 0.411245 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.021327 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.023716 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.021327 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1984898038 5.4011823120
2 0.3336379918 9.0787515823
3 0.3710873963 10.0978017170
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.208698989784651
@@ 2 2 -124.073550801736999
@@ 2 3 -124.036101397218530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0734 %
Double Excitation Contribution : 5.9266 %
||T1||/||T2|| : 3.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.250883 |
| 2 1 | 1 3 | 31 | | 0.906876 |
| 2 1 | 2 3 | 32 | | -0.200823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.072617 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.062192 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080303 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.051907 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3519 %
Double Excitation Contribution : 8.6481 %
||T1||/||T2|| : 3.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.885896 |
| 1 2 | 3 1 | 48 | | 0.268888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.063348 |
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | 0.064772 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.124219 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104108 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.089245 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.068159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191156
Printed all double excitations greater than 0.058815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4129 %
Double Excitation Contribution : 7.5871 %
||T1||/||T2|| : 3.4900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.872227 |
| 2 1 | 1 3 | 31 | | 0.294246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.057009 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.068866 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074422 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.064503 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.063750 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.084155 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.070288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055090
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1086247596 2.9558300687
2 0.3037072209 8.2642938763
3 0.3206492616 8.7253102529
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.298564033930091
@@ 2 2 -124.103481572612793
@@ 2 3 -124.086539531991605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3964 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4580 %
||T1||/||T2|| : 12.8323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938687 |
| 2 1 | 2 3 | 32 | | -0.303198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.015856 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.016160 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1179 %
Double Excitation Contribution (+/-): 0.7661 % / 2.1160 %
||T1||/||T2|| : 5.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.336612 |
| 2 1 | 1 2 | 16 | | 0.869295 |
| 2 1 | 2 2 | 17 | | -0.240740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.035442 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042779 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040676 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041905 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.034486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7121 % / 2.0896 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.869990 |
| 1 2 | 3 1 | 48 | | 0.276253 |
| 2 1 | 1 2 | 16 | | 0.312193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.057145 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044156 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.049993 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.036571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1984898038 5.4011823120
2 0.3336379918 9.0787515823
3 0.3710873963 10.0978017170
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.208698989784651
@@ 3 2 -124.073550801737014
@@ 3 3 -124.036101397218530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0734 %
Double Excitation Contribution : 5.9266 %
||T1||/||T2|| : 3.9841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.250883 |
| 3 1 | 1 3 | 31 | | 0.906876 |
| 3 1 | 2 3 | 32 | | -0.200823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.072617 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.062192 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070643 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080303 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.051907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3519 %
Double Excitation Contribution : 8.6481 %
||T1||/||T2|| : 3.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.885896 |
| 1 3 | 3 1 | 54 | | 0.268888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.089245 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.068159 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104108 |
| 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.063348 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | 0.064772 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.124219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.191156
Printed all double excitations greater than 0.058815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4129 %
Double Excitation Contribution : 7.5871 %
||T1||/||T2|| : 3.4900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.872227 |
| 3 1 | 1 3 | 31 | | 0.294246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.057009 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.063750 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.074422 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.064503 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.068866 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.070288 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.084155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192263
Printed all double excitations greater than 0.055090
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1086247596 2.9558300687
2 0.3037072209 8.2642938763
3 0.3206492616 8.7253102529
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.298564033930091
@@ 3 2 -124.103481572612793
@@ 3 3 -124.086539531991605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3964 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4580 %
||T1||/||T2|| : 12.8323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938687 |
| 3 1 | 2 3 | 32 | | -0.303198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019944 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.015856 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.016160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1179 %
Double Excitation Contribution (+/-): 0.7661 % / 2.1160 %
||T1||/||T2|| : 5.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.336612 |
| 3 1 | 1 2 | 16 | | 0.869295 |
| 3 1 | 2 2 | 17 | | -0.240740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.035442 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041905 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042779 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.034486 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7121 % / 2.0896 %
||T1||/||T2|| : 5.8901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.869990 |
| 1 3 | 3 1 | 54 | | 0.276253 |
| 3 1 | 1 2 | 16 | | 0.312193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.036571 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.049993 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.057145 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201955985 5.9918270332
2 0.2220261117 6.0416378295
3 0.5126428157 13.9497206209
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.186993195011738
@@ 4 2 -124.185162681872214
@@ 4 3 -123.894545977833104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2553 %
Double Excitation Contribution : 11.7447 %
||T1||/||T2|| : 2.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647423 |
| 3 2 | 1 1 | 19 | | 0.647454 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.111161 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103247 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.111156 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.103252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.187889
Printed all double excitations greater than 0.068541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9674 %
Double Excitation Contribution : 11.0326 %
||T1||/||T2|| : 2.8397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.650150 |
| 3 2 | 1 1 | 19 | | -0.650105 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.099321 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099329 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099329 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.099321 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.066650 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.066644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.188645
Printed all double excitations greater than 0.066431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6462 %
Double Excitation Contribution : 11.3538 %
||T1||/||T2|| : 2.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.646837 |
| 3 2 | 2 1 | 20 | | 0.646673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.071798 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.097362 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.106701 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.106727 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.097340 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | -0.071815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.188304
Printed all double excitations greater than 0.067391
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2187580428 5.9527091524
2 0.2216425072 6.0311994218
3 0.5135234351 13.9736834920
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.188430750723043
@@ 4 2 -124.185546286310142
@@ 4 3 -123.893665358497941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0601 %
Double Excitation Contribution (+/-): 1.1929 % / 2.7470 %
||T1||/||T2|| : 4.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.675304 |
| 3 2 | 1 1 | 19 | | 0.675445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049023 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.044876 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049012 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7968 %
Double Excitation Contribution (+/-): 1.2156 % / 2.9876 %
||T1||/||T2|| : 4.7740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.674801 |
| 3 2 | 1 1 | 19 | | -0.674781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.055645 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047384 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055647 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.047382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195752
Printed all double excitations greater than 0.041004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5426 %
Double Excitation Contribution (+/-): 1.4875 % / 2.9699 %
||T1||/||T2|| : 4.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.672511 |
| 3 2 | 2 1 | 20 | | 0.672096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.042293 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.049754 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.042266 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.054588 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.054621 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.049723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042225
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4071887935498353
Iter. 1: Coupled cluster CCSD energy : -124.3916828756228199
Iter. 2: Coupled cluster CCSD energy : -124.4006505231484709
Iter. 3: Coupled cluster CCSD energy : -124.4075559507812727
Iter. 4: Coupled cluster CCSD energy : -124.4068439720739292
Iter. 5: Coupled cluster CCSD energy : -124.4070093384963798
Iter. 6: Coupled cluster CCSD energy : -124.4068354762781325
Iter. 7: Coupled cluster CCSD energy : -124.4067658870350215
Iter. 8: Coupled cluster CCSD energy : -124.4067655400790926
Iter. 9: Coupled cluster CCSD energy : -124.4067697525082110
Iter. 10: Coupled cluster CCSD energy : -124.4067680724823788
Iter. 11: Coupled cluster CCSD energy : -124.4067689227008913
Iter. 12: Coupled cluster CCSD energy : -124.4067686965261998
Iter. 13: Coupled cluster CCSD energy : -124.4067687335275991
Iter. 14: Coupled cluster CCSD energy : -124.4067685431564456
Iter. 15: Coupled cluster CCSD energy : -124.4067685190164667
Iter. 16: Coupled cluster CCSD energy : -124.4067685531124141
Iter. 17: Coupled cluster CCSD energy : -124.4067685496748368
CCSD energy converged to within 0.10D-07 is -124.406768549675
Final 2-norm of the CC vector function: 6.36188447D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4071887935
Total CCSD energy: -124.4067685497
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562655829 6.9733412358
2 0.2746298091 7.4730572513
3 0.3570770777 9.7165615540
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.150502966786675
@@ 1 2 -124.132138740562397
@@ 1 3 -124.049691471968870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0584 %
Double Excitation Contribution : 7.9416 %
||T1||/||T2|| : 3.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.662296 |
| 3 3 | 1 1 | 97 | | 0.662296 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.074238 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.058536 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074238 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.058536 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.060808 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.060808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3628 %
Double Excitation Contribution : 7.6372 %
||T1||/||T2|| : 3.4776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.362399 |
| 2 2 | 1 1 | 82 | | 0.595356 |
| 3 3 | 1 1 | 97 | | 0.595356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.056306 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.059064 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.059064 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5956 %
Double Excitation Contribution : 8.4044 %
||T1||/||T2|| : 3.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.819957 |
| 2 2 | 1 1 | 82 | | 0.292370 |
| 3 3 | 1 1 | 97 | | 0.292370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.081853 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066957 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070523 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.066957 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.191411
Printed all double excitations greater than 0.057981
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430063298 6.6125386070
2 0.2475728821 6.7368008154
3 0.2521149000 6.8603954090
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.163762219826609
@@ 1 2 -124.159195667551629
@@ 1 3 -124.154653649673293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8060 %
Double Excitation Contribution (+/-): 0.8504 % / 1.3436 %
||T1||/||T2|| : 6.6768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.492562 |
| 1 1 | 3 3 | 57 | | 0.238911 |
| 2 2 | 1 1 | 82 | | 0.557925 |
| 3 3 | 1 1 | 97 | | 0.557925 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.031367 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.032293 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.031367 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.032293 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7237 %
Double Excitation Contribution (+/-): 0.2901 % / 0.9862 %
||T1||/||T2|| : 8.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.817839 |
| 1 1 | 3 3 | 57 | | 0.385636 |
| 2 2 | 1 1 | 82 | | -0.260282 |
| 3 3 | 1 1 | 97 | | -0.260282 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.025368 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.025368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2158 %
Double Excitation Contribution (+/-): 0.8139 % / 1.9703 %
||T1||/||T2|| : 5.9091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.679900 |
| 3 3 | 1 1 | 97 | | -0.679900 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.038153 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039129 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.038153 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.039129 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.048887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033372
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2047621116 5.5718604911
2 0.3378731257 9.1939954367
3 0.3755595266 10.2194945711
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.202006438048116
@@ 2 2 -124.068895424009611
@@ 2 3 -124.031209023108048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1299 %
Double Excitation Contribution : 6.8701 %
||T1||/||T2|| : 3.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.214319 |
| 2 1 | 1 3 | 31 | | 0.908918 |
| 2 1 | 2 3 | 32 | | -0.208196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094618 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.078218 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.054483 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.054972 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059585 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0916 %
Double Excitation Contribution : 8.9084 %
||T1||/||T2|| : 3.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.866717 |
| 1 2 | 3 1 | 48 | | 0.318445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.078971 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.060046 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.123428 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.084779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3469 %
Double Excitation Contribution : 12.6531 %
||T1||/||T2|| : 2.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.199787 |
| 2 1 | 1 2 | 16 | | 0.860000 |
| 2 1 | 1 3 | 31 | | 0.227329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082900 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.185394 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.132010 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.093134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.186919
Printed all double excitations greater than 0.071142
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174793149 3.1967747734
2 0.3114079179 8.4738405005
3 0.3250681048 8.8455530953
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.289289234814788
@@ 2 2 -124.095360631756037
@@ 2 3 -124.081700444832066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2907 %
Double Excitation Contribution (+/-): 0.1037 % / 0.6056 %
||T1||/||T2|| : 11.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937389 |
| 2 1 | 2 3 | 32 | | -0.303329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.019434 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.017812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1836 %
Double Excitation Contribution (+/-): 0.4405 % / 2.3759 %
||T1||/||T2|| : 5.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.488857 |
| 1 2 | 3 1 | 48 | | -0.197929 |
| 2 1 | 1 2 | 16 | | 0.782000 |
| 2 1 | 2 2 | 17 | | -0.216343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.045295 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.039906 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.058335 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3814 %
Double Excitation Contribution (+/-): 0.3901 % / 2.2285 %
||T1||/||T2|| : 6.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.785057 |
| 1 2 | 3 1 | 48 | | 0.292508 |
| 2 1 | 1 2 | 16 | | 0.470290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.038905 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.035219 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.043754 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2047621116 5.5718604911
2 0.3378731257 9.1939954367
3 0.3755595266 10.2194945711
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.202006438048116
@@ 3 2 -124.068895424009611
@@ 3 3 -124.031209023108033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1299 %
Double Excitation Contribution : 6.8701 %
||T1||/||T2|| : 3.6818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.214319 |
| 3 1 | 1 3 | 31 | | 0.908918 |
| 3 1 | 2 3 | 32 | | -0.208196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094618 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.078218 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.054483 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.054972 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.059585 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.193008
Printed all double excitations greater than 0.052422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0916 %
Double Excitation Contribution : 8.9084 %
||T1||/||T2|| : 3.1977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.866717 |
| 1 3 | 3 1 | 54 | | 0.318445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.123428 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.084779 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.060046 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.078971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3469 %
Double Excitation Contribution : 12.6531 %
||T1||/||T2|| : 2.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.199787 |
| 3 1 | 1 2 | 16 | | 0.860000 |
| 3 1 | 1 3 | 31 | | 0.227329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082900 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.185394 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.132010 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.093134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.186919
Printed all double excitations greater than 0.071142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1174793149 3.1967747734
2 0.3114079179 8.4738405005
3 0.3250681048 8.8455530953
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.289289234814774
@@ 3 2 -124.095360631756037
@@ 3 3 -124.081700444832066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2907 %
Double Excitation Contribution (+/-): 0.1037 % / 0.6056 %
||T1||/||T2|| : 11.8318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937389 |
| 3 1 | 2 3 | 32 | | -0.303329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.019434 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.017812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1836 %
Double Excitation Contribution (+/-): 0.4405 % / 2.3759 %
||T1||/||T2|| : 5.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.488857 |
| 1 3 | 3 1 | 54 | | -0.197929 |
| 3 1 | 1 2 | 16 | | 0.782000 |
| 3 1 | 2 2 | 17 | | -0.216343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.045295 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.039906 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.058335 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3814 %
Double Excitation Contribution (+/-): 0.3901 % / 2.2285 %
||T1||/||T2|| : 6.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.785057 |
| 1 3 | 3 1 | 54 | | 0.292508 |
| 3 1 | 1 2 | 16 | | 0.470290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.038905 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.043754 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.034739 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032364
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2562643448 6.9733075469
2 0.2583610156 7.0303608593
3 0.4168468166 11.3429788830
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.150504204831122
@@ 4 2 -124.148407534114810
@@ 4 3 -123.989921733081175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1937 %
Double Excitation Contribution : 8.8063 %
||T1||/||T2|| : 3.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.659177 |
| 3 2 | 1 1 | 19 | | 0.659177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.063886 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063886 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.073895 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.073895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2579 %
Double Excitation Contribution : 7.7421 %
||T1||/||T2|| : 3.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663095 |
| 3 2 | 1 1 | 19 | | -0.663094 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.074883 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.058853 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.074883 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.058853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3454 %
Double Excitation Contribution : 91.6546 %
||T1||/||T2|| : 0.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.067013 |
| 3 2 | 1 1 | 19 | | 0.067013 |
| 4 1 | 1 3 | 13 | | -0.264739 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.838136 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.240785 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.240785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.057777
Printed all double excitations greater than 0.191473
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521124635 6.8603291090
2 0.2559559362 6.9649153195
3 0.3919984938 10.6668216255
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.154656086151803
@@ 4 2 -124.150812613519847
@@ 4 3 -124.014770055837985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2157 %
Double Excitation Contribution (+/-): 0.8137 % / 1.9705 %
||T1||/||T2|| : 5.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.679897 |
| 3 2 | 1 1 | 19 | | 0.679897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.038146 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.039135 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.038146 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.039135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution (+/-): 0.8193 % / 2.3316 %
||T1||/||T2|| : 5.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.679326 |
| 3 2 | 1 1 | 19 | | -0.679326 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.038176 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.039185 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.038176 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.039185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8558 %
Double Excitation Contribution (+/-): 4.1943 % / 90.9499 %
||T1||/||T2|| : 0.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.153054 |
| 3 2 | 1 1 | 19 | | -0.153054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.840083 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.258908 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.258908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.044072
Printed all double excitations greater than 0.195084
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4067685496748368
Iter. 1: Coupled cluster CC3 energy : -124.4235751317010141
Iter. 2: Coupled cluster CC3 energy : -124.4224571628862890
Iter. 3: Coupled cluster CC3 energy : -124.4237343171408696
Iter. 4: Coupled cluster CC3 energy : -124.4243750258977315
Iter. 5: Coupled cluster CC3 energy : -124.4243797699978558
Iter. 6: Coupled cluster CC3 energy : -124.4243204535016218
Iter. 7: Coupled cluster CC3 energy : -124.4243383788199111
Iter. 8: Coupled cluster CC3 energy : -124.4243371567550867
Iter. 9: Coupled cluster CC3 energy : -124.4243374195784781
Iter. 10: Coupled cluster CC3 energy : -124.4243379317604052
Iter. 11: Coupled cluster CC3 energy : -124.4243379866495616
Iter. 12: Coupled cluster CC3 energy : -124.4243380109782890
Iter. 13: Coupled cluster CC3 energy : -124.4243380032582706
CC3 energy converged to within 0.10D-07 is -124.424338003258
Final 2-norm of the CC vector function: 3.70505063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4067685497
Total CC3 energy: -124.4243380033
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.357077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318758135 6.3096618506
2 0.2380047622 6.4764390279
3 0.3471007014 9.4450905448
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192462189739985
@@ 1 2 -124.186333241062528
@@ 1 3 -124.077237301878313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8498 %
Double Excitation Contribution : 16.1502 %
||T1||/||T2|| : 2.2786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.628706 |
| 3 3 | 1 1 | 97 | | 0.628706 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.121571 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087694 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121571 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087694 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.125079 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.125079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.183139
Printed all double excitations greater than 0.080375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5905 %
Double Excitation Contribution : 20.4095 %
||T1||/||T2|| : 1.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.281225 |
| 2 2 | 1 1 | 82 | | 0.564590 |
| 3 3 | 1 1 | 97 | | 0.564590 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.110026 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.110026 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.124456 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.233232 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.178427
Printed all double excitations greater than 0.090354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7788 %
Double Excitation Contribution : 12.2212 %
||T1||/||T2|| : 2.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.869381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.082076 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.073940 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.073940 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077445 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.094924 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.086295 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.094924 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.086295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.187381
Printed all double excitations greater than 0.069918
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= 0.347101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232080 6.315219
2 0.238401 6.487228
3 0.347180 9.447236
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.077158467500539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9266 %
Double Excitation Contribution : 16.0734 %
||T1||/||T2|| : 2.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.629016 |
| 3 3 | 1 1 | 97 | | 0.629016 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.121233 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087512 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.121233 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087512 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.124477 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.124477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.183223
Printed all double excitations greater than 0.080183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7602 %
Double Excitation Contribution : 20.2398 %
||T1||/||T2|| : 1.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.281662 |
| 2 2 | 1 1 | 82 | | 0.565224 |
| 3 3 | 1 1 | 97 | | 0.565224 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109584 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.109584 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.123746 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.231509 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.123746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.178617
Printed all double excitations greater than 0.089977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8075 %
Double Excitation Contribution : 12.1925 %
||T1||/||T2|| : 2.6836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.869143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.082103 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.073680 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.073680 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077039 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.094793 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.086230 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.094793 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.086230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9010
Printed all single excitations greater than 0.187411
Printed all double excitations greater than 0.069836
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= 0.238401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234179 6.372348
2 0.242213 6.590964
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= 0.242213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234113 6.370540
2 0.242097 6.587798
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= 0.242097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234114 6.370563
2 0.242100 6.587874
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.182238074844790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6788 %
Double Excitation Contribution : 15.3212 %
||T1||/||T2|| : 2.3509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.632080 |
| 3 3 | 1 1 | 97 | | 0.632080 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.117602 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085583 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.117602 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085583 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118858 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.184042
Printed all double excitations greater than 0.078285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3260 %
Double Excitation Contribution : 18.6740 %
||T1||/||T2|| : 2.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.285776 |
| 2 2 | 1 1 | 82 | | 0.570969 |
| 3 3 | 1 1 | 97 | | 0.570969 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.105184 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.105184 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116964 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.215508 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9108
Printed all single excitations greater than 0.180362
Printed all double excitations greater than 0.086427
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234250 6.374273
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234249 6.374248
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 -124.190088701071090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7285 %
Double Excitation Contribution : 15.2715 %
||T1||/||T2|| : 2.3554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.632272 |
| 3 3 | 1 1 | 97 | | 0.632272 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.117405 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085456 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.117405 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085456 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118452 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.184096
Printed all double excitations greater than 0.078158
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.252115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2273622845 6.1868424776
2 0.2328881682 6.3372094233
3 0.2444398065 6.6515454903
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196975718788764
@@ 1 2 -124.191449835041297
@@ 1 3 -124.179898196777870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8790 %
Double Excitation Contribution (+/-): 3.1900 % / 2.9310 %
||T1||/||T2|| : 3.9163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661897 |
| 3 3 | 1 1 | 97 | | 0.661897 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061988 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060495 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061988 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060495 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.104947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.193782
Printed all double excitations greater than 0.049481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5626 %
Double Excitation Contribution (+/-): 1.8437 % / 4.5937 %
||T1||/||T2|| : 3.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664045 |
| 3 3 | 1 1 | 97 | | -0.664045 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061154 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062787 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.061154 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062787 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.113543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.193456
Printed all double excitations greater than 0.050744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3739 %
Double Excitation Contribution (+/-): 0.3301 % / 1.2960 %
||T1||/||T2|| : 7.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.885024 |
| 1 1 | 3 3 | 57 | | 0.410301 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033982 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
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= 0.244440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227450 6.189223
2 0.232993 6.340068
3 0.244472 6.652415
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.179866258685578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9044 %
Double Excitation Contribution (+/-): 3.1719 % / 2.9237 %
||T1||/||T2|| : 3.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661972 |
| 3 3 | 1 1 | 97 | | 0.661972 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061869 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060385 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061869 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060385 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.104451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5886 %
Double Excitation Contribution (+/-): 1.8370 % / 4.5744 %
||T1||/||T2|| : 3.8206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664152 |
| 3 3 | 1 1 | 97 | | -0.664152 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061027 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062686 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.061027 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062686 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.113064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193482
Printed all double excitations greater than 0.050641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3756 %
Double Excitation Contribution (+/-): 0.3296 % / 1.2948 %
||T1||/||T2|| : 7.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.885007 |
| 1 1 | 3 3 | 57 | | 0.410296 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033944 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025491
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= 0.232993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227588 6.192975
2 0.233160 6.344594
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= 0.233160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227589 6.193025
2 0.233161 6.344642
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.191176689740288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9431 %
Double Excitation Contribution (+/-): 3.1445 % / 2.9124 %
||T1||/||T2|| : 3.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662124 |
| 3 3 | 1 1 | 97 | | 0.662124 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061673 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060192 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061673 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060192 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6286 %
Double Excitation Contribution (+/-): 1.8265 % / 4.5450 %
||T1||/||T2|| : 3.8334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.664320 |
| 3 3 | 1 1 | 97 | | -0.664320 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.060813 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.062499 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.060813 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.062499 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.112368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050483
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227654 6.194788
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.196683726986379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9607 %
Double Excitation Contribution (+/-): 3.1324 % / 2.9068 %
||T1||/||T2|| : 3.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.662190 |
| 3 3 | 1 1 | 97 | | 0.662190 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.061588 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.060105 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.061588 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.060105 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.103389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049150
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.375560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006962400 5.4612224953
2 0.3268552766 8.8941845127
3 0.3533617928 9.6154635090
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.223641763288313
@@ 2 2 -124.097482726656281
@@ 2 3 -124.070976210457815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0583 %
Double Excitation Contribution : 9.9417 %
||T1||/||T2|| : 3.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.222536 |
| 2 1 | 1 3 | 31 | | 0.891416 |
| 2 1 | 2 3 | 32 | | -0.202380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115962 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093529 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083547 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063758 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076037 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189798
Printed all double excitations greater than 0.063061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8742 %
Double Excitation Contribution : 19.1258 %
||T1||/||T2|| : 2.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.783526 |
| 1 2 | 3 1 | 48 | | 0.301576 |
| 2 1 | 1 2 | 16 | | 0.287151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094210 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.130337 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.112750 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.152578 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.173605 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.112043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.179860
Printed all double excitations greater than 0.087466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1734 %
Double Excitation Contribution : 26.8266 %
||T1||/||T2|| : 1.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.308195 |
| 2 1 | 1 2 | 16 | | 0.728515 |
| 2 1 | 1 3 | 31 | | 0.241405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115819 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.223494 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148192 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.209427 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.176915 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.121655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.171083
Printed all double excitations greater than 0.103589
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= 0.353362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200813 5.464405
2 0.327101 8.900883
3 0.353838 9.628431
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= 0.353838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200810 5.464331
2 0.327096 8.900727
3 0.353828 9.628157
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.070509724623903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1216 %
Double Excitation Contribution : 9.8784 %
||T1||/||T2|| : 3.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.222340 |
| 2 1 | 1 3 | 31 | | 0.891796 |
| 2 1 | 2 3 | 32 | | -0.202482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115604 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093297 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082901 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063716 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075298 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1185 %
Double Excitation Contribution : 18.8815 %
||T1||/||T2|| : 2.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.785912 |
| 1 2 | 3 1 | 48 | | 0.302324 |
| 2 1 | 1 2 | 16 | | 0.284031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093084 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.129611 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.111874 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.149710 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.173097 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.180132
Printed all double excitations greater than 0.086906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4639 %
Double Excitation Contribution : 26.5361 %
||T1||/||T2|| : 1.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.305364 |
| 2 1 | 1 2 | 16 | | 0.731695 |
| 2 1 | 1 3 | 31 | | 0.241850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115553 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.224068 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148674 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.207331 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.174258 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.120273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.171422
Printed all double excitations greater than 0.103026
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= 0.327096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200949 5.468095
2 0.327378 8.908398
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= 0.327378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200947 5.468052
2 0.327374 8.908312
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.096963558753785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1941 %
Double Excitation Contribution : 9.8059 %
||T1||/||T2|| : 3.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.222067 |
| 2 1 | 1 3 | 31 | | 0.892251 |
| 2 1 | 2 3 | 32 | | -0.202576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115198 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093040 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.082170 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063665 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074471 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3913 %
Double Excitation Contribution : 18.6087 %
||T1||/||T2|| : 2.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.788606 |
| 1 2 | 3 1 | 48 | | 0.303126 |
| 2 1 | 1 2 | 16 | | 0.280379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091916 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.128758 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.110879 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146445 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.172536 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | -0.111592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.180434
Printed all double excitations greater than 0.086276
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201546 5.484340
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201543 5.484266
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.222794944660635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4931 %
Double Excitation Contribution : 9.5069 %
||T1||/||T2|| : 3.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.221091 |
| 2 1 | 1 3 | 31 | | 0.894079 |
| 2 1 | 2 3 | 32 | | -0.203007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.113463 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.091922 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079017 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063448 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070960 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.325068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191059698 3.2410383055
2 0.2969058727 8.0792197753
3 0.3175798563 8.6417874876
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.305232033474837
@@ 2 2 -124.127432130591998
@@ 2 3 -124.106758146942042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9058 %
Double Excitation Contribution (+/-): 0.1874 % / 0.9068 %
||T1||/||T2|| : 9.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938069 |
| 2 1 | 2 3 | 32 | | -0.296964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022961 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023479 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9706 %
Double Excitation Contribution (+/-): 1.5407 % / 6.4887 %
||T1||/||T2|| : 3.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.239279 |
| 2 1 | 1 2 | 16 | | 0.873868 |
| 2 1 | 2 2 | 17 | | -0.244431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.079012 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061488 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093802 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061914 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.086139 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.105278 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.071506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7052 %
Double Excitation Contribution (+/-): 0.9217 % / 4.3731 %
||T1||/||T2|| : 4.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.866578 |
| 1 2 | 3 1 | 48 | | 0.342870 |
| 2 1 | 1 2 | 16 | | 0.218415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067587 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054558 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.061720 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.074862 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.054592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046021
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= 0.317580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119116 3.241320
2 0.297044 8.082990
3 0.317633 8.643240
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.106704774605689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9077 %
Double Excitation Contribution (+/-): 0.1869 % / 0.9054 %
||T1||/||T2|| : 9.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938071 |
| 2 1 | 2 3 | 32 | | -0.296975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022941 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023416 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0300 %
Double Excitation Contribution (+/-): 1.5249 % / 6.4452 %
||T1||/||T2|| : 3.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.240708 |
| 2 1 | 1 2 | 16 | | 0.873754 |
| 2 1 | 2 2 | 17 | | -0.244427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078811 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061372 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093615 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061835 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.085379 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.104454 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.071029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7244 %
Double Excitation Contribution (+/-): 0.9168 % / 4.3588 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.866255 |
| 1 2 | 3 1 | 48 | | 0.342651 |
| 2 1 | 1 2 | 16 | | 0.220287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.067378 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054306 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.061486 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.074702 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.054496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
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= 0.297044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119145 3.242114
2 0.297375 8.091990
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= 0.297375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119146 3.242119
2 0.297376 8.092014
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.126961963993963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9141 %
Double Excitation Contribution (+/-): 0.1853 % / 0.9006 %
||T1||/||T2|| : 9.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938063 |
| 2 1 | 2 3 | 32 | | -0.297059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022899 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023245 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.025560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1918 %
Double Excitation Contribution (+/-): 1.4757 % / 6.3326 %
||T1||/||T2|| : 3.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.244228 |
| 2 1 | 1 2 | 16 | | 0.873586 |
| 2 1 | 2 2 | 17 | | -0.244387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078427 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061128 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093603 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061853 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.082983 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.102050 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.069208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192033
Printed all double excitations greater than 0.055886
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248285
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248288
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 -124.304965618540976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8651 %
||T1||/||T2|| : 9.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938017 |
| 2 1 | 2 3 | 32 | | -0.297636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022503 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.022046 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.024025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020393
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.375560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2006962400 5.4612224953
2 0.3268552766 8.8941845127
3 0.3533617928 9.6154635090
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.223641763288313
@@ 3 2 -124.097482726656267
@@ 3 3 -124.070976210457815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0583 %
Double Excitation Contribution : 9.9417 %
||T1||/||T2|| : 3.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.222536 |
| 3 1 | 1 3 | 31 | | 0.891416 |
| 3 1 | 2 3 | 32 | | -0.202380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115962 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093529 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076037 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063758 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083547 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189798
Printed all double excitations greater than 0.063061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8742 %
Double Excitation Contribution : 19.1258 %
||T1||/||T2|| : 2.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.783526 |
| 1 3 | 3 1 | 54 | | 0.301576 |
| 3 1 | 1 2 | 16 | | 0.287151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.094210 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.173605 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.112043 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.112750 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.152578 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.130337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.179860
Printed all double excitations greater than 0.087466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1734 %
Double Excitation Contribution : 26.8266 %
||T1||/||T2|| : 1.6516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.308195 |
| 3 1 | 1 2 | 16 | | 0.728515 |
| 3 1 | 1 3 | 31 | | 0.241405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115819 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.223494 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148192 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.176915 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.209427 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.121655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.171083
Printed all double excitations greater than 0.103589
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= 0.353362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200813 5.464405
2 0.327101 8.900883
3 0.353838 9.628431
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= 0.353838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200810 5.464331
2 0.327096 8.900727
3 0.353828 9.628157
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.070509724623918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1216 %
Double Excitation Contribution : 9.8784 %
||T1||/||T2|| : 3.0205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.222340 |
| 3 1 | 1 3 | 31 | | 0.891796 |
| 3 1 | 2 3 | 32 | | -0.202482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115604 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093297 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075298 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063716 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082901 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1185 %
Double Excitation Contribution : 18.8815 %
||T1||/||T2|| : 2.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.785912 |
| 1 3 | 3 1 | 54 | | 0.302324 |
| 3 1 | 1 2 | 16 | | 0.284031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093084 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.173097 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111828 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.111874 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.149710 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.129611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.180132
Printed all double excitations greater than 0.086906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4639 %
Double Excitation Contribution : 26.5361 %
||T1||/||T2|| : 1.6639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.305364 |
| 3 1 | 1 2 | 16 | | 0.731695 |
| 3 1 | 1 3 | 31 | | 0.241850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.115553 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.224068 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.148674 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.174258 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.207331 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.120273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.171422
Printed all double excitations greater than 0.103026
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= 0.327096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200949 5.468095
2 0.327378 8.908398
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= 0.327378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200947 5.468052
2 0.327374 8.908312
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.096963558753785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1941 %
Double Excitation Contribution : 9.8059 %
||T1||/||T2|| : 3.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.222067 |
| 3 1 | 1 3 | 31 | | 0.892251 |
| 3 1 | 2 3 | 32 | | -0.202576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.115198 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.093040 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074471 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063665 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.082170 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3913 %
Double Excitation Contribution : 18.6087 %
||T1||/||T2|| : 2.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.788606 |
| 1 3 | 3 1 | 54 | | 0.303126 |
| 3 1 | 1 2 | 16 | | 0.280379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.091916 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.172536 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | -0.111592 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.110879 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146445 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.128758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.180434
Printed all double excitations greater than 0.086276
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201546 5.484340
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201543 5.484266
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.222794944660635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4931 %
Double Excitation Contribution : 9.5069 %
||T1||/||T2|| : 3.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.221091 |
| 3 1 | 1 3 | 31 | | 0.894079 |
| 3 1 | 2 3 | 32 | | -0.203007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.113463 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.091922 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070960 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063448 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079017 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.325068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191059698 3.2410383055
2 0.2969058727 8.0792197753
3 0.3175798563 8.6417874876
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.305232033474837
@@ 3 2 -124.127432130591998
@@ 3 3 -124.106758146942042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9058 %
Double Excitation Contribution (+/-): 0.1874 % / 0.9068 %
||T1||/||T2|| : 9.5073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938069 |
| 3 1 | 2 3 | 32 | | -0.296964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023479 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022961 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9706 %
Double Excitation Contribution (+/-): 1.5407 % / 6.4887 %
||T1||/||T2|| : 3.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.239279 |
| 3 1 | 1 2 | 16 | | 0.873868 |
| 3 1 | 2 2 | 17 | | -0.244431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.079012 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061488 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093802 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061914 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.105278 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.086139 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.071506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191803
Printed all double excitations greater than 0.056673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7052 %
Double Excitation Contribution (+/-): 0.9217 % / 4.3731 %
||T1||/||T2|| : 4.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.866578 |
| 1 3 | 3 1 | 54 | | 0.342870 |
| 3 1 | 1 2 | 16 | | 0.218415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.074862 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.054592 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.061720 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067587 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194633
Printed all double excitations greater than 0.046021
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= 0.317580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119116 3.241320
2 0.297044 8.082990
3 0.317633 8.643240
Converged root to diff. -0.000053 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.106704774605689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9077 %
Double Excitation Contribution (+/-): 0.1869 % / 0.9054 %
||T1||/||T2|| : 9.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938071 |
| 3 1 | 2 3 | 32 | | -0.296975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023416 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022941 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0300 %
Double Excitation Contribution (+/-): 1.5249 % / 6.4452 %
||T1||/||T2|| : 3.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.240708 |
| 3 1 | 1 2 | 16 | | 0.873754 |
| 3 1 | 2 2 | 17 | | -0.244427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078811 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061372 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093615 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061835 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.104454 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.085379 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.071029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7244 %
Double Excitation Contribution (+/-): 0.9168 % / 4.3588 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.866255 |
| 1 3 | 3 1 | 54 | | 0.342651 |
| 3 1 | 1 2 | 16 | | 0.220287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.074702 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.054496 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.061486 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.067378 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
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= 0.297044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119145 3.242114
2 0.297375 8.091990
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= 0.297375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119146 3.242119
2 0.297376 8.092014
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.126961963993978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9141 %
Double Excitation Contribution (+/-): 0.1853 % / 0.9006 %
||T1||/||T2|| : 9.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938063 |
| 3 1 | 2 3 | 32 | | -0.297059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023245 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022899 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.025560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1918 %
Double Excitation Contribution (+/-): 1.4757 % / 6.3326 %
||T1||/||T2|| : 3.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.244228 |
| 3 1 | 1 2 | 16 | | 0.873586 |
| 3 1 | 2 2 | 17 | | -0.244387 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.078427 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.061128 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.093603 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.061853 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.102050 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.082983 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.069208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192033
Printed all double excitations greater than 0.055886
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248285
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119372 3.248288
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 -124.304965618540976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.1745 % / 0.8651 %
||T1||/||T2|| : 9.7561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938017 |
| 3 1 | 2 3 | 32 | | -0.297636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.022046 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.022503 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.024025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020393
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.416847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305357463 6.2731967663
2 0.2334422470 6.3522866735
3 0.3667037759 9.9785173371
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.193802256971580
@@ 4 2 -124.190895756275154
@@ 4 3 -124.057634227364403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4534 %
Double Excitation Contribution : 19.5466 %
||T1||/||T2|| : 2.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.615690 |
| 3 2 | 1 1 | 19 | | 0.615690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128699 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.124507 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128699 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.124507 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.121761 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.121761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.179392
Printed all double excitations greater than 0.088423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4372 %
Double Excitation Contribution : 18.5628 %
||T1||/||T2|| : 2.0945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.619570 |
| 3 2 | 1 1 | 19 | | -0.619570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.123733 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123733 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123733 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.123733 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.122558 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.087768 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.122558 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.087768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.180485
Printed all double excitations greater than 0.086169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3088 %
Double Excitation Contribution : 94.6912 %
||T1||/||T2|| : 0.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.056260 |
| 3 2 | 1 1 | 19 | | 0.056260 |
| 4 1 | 1 3 | 13 | | -0.209053 |
| 4 1 | 3 3 | 15 | | -0.048250 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.889246 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.238714 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.238714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.046081
Printed all double excitations greater than 0.194619
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= 0.366704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231668 6.304004
2 0.234506 6.381244
3 0.368263 10.020950
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= 0.368263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231630 6.302986
2 0.234470 6.380241
3 0.368216 10.019662
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.056122174670065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9853 %
Double Excitation Contribution : 19.0147 %
||T1||/||T2|| : 2.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.617852 |
| 3 2 | 1 1 | 19 | | 0.617852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.125827 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.121462 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.125827 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121462 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.119954 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.119954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.179984
Printed all double excitations greater than 0.087212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9774 %
Double Excitation Contribution : 18.0226 %
||T1||/||T2|| : 2.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.621759 |
| 3 2 | 1 1 | 19 | | -0.621759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.120534 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.120534 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.120534 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.120534 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.120817 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.086886 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.120817 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.086886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.181083
Printed all double excitations greater than 0.084906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3866 %
Double Excitation Contribution : 94.6134 %
||T1||/||T2|| : 0.2386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.056807 |
| 3 2 | 1 1 | 19 | | 0.056807 |
| 4 1 | 1 3 | 13 | | -0.210617 |
| 4 1 | 3 3 | 15 | | -0.048464 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.888715 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.238997 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.238997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.046418
Printed all double excitations greater than 0.194539
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= 0.234470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234252 6.374308
2 0.236943 6.447538
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= 0.236943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234208 6.373114
2 0.236901 6.446401
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.187437116917366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1954 %
Double Excitation Contribution : 17.8046 %
||T1||/||T2|| : 2.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.622752 |
| 3 2 | 1 1 | 19 | | 0.622752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119184 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114466 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119184 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114466 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.115682 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.115682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.181323
Printed all double excitations greater than 0.084391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2031 %
Double Excitation Contribution : 16.7969 %
||T1||/||T2|| : 2.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.626686 |
| 3 2 | 1 1 | 19 | | -0.626686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.113201 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.113201 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113201 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.113201 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.116646 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.084693 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.116646 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.084693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.182432
Printed all double excitations greater than 0.081968
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234252 6.374311
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.190086382850978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2173 %
Double Excitation Contribution : 17.7827 %
||T1||/||T2|| : 2.1502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.622837 |
| 3 2 | 1 1 | 19 | | 0.622837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119053 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114329 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119053 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114329 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.115626 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.115626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.181348
Printed all double excitations greater than 0.084339
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.391998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305545341 6.2737080098
2 0.2322859103 6.3208211527
3 0.3232386672 8.7957715638
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.193783469121001
@@ 4 2 -124.192052092921386
@@ 4 3 -124.101099336089874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9880 %
Double Excitation Contribution (+/-): 1.9868 % / 5.0252 %
||T1||/||T2|| : 3.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661686 |
| 3 2 | 1 1 | 19 | | 0.661686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.063839 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.059525 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063839 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.059525 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.063880 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.065467 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.063880 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.065467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4042 %
Double Excitation Contribution (+/-): 2.0504 % / 5.5454 %
||T1||/||T2|| : 3.4879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.660034 |
| 3 2 | 1 1 | 19 | | -0.660034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.067311 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060725 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.067311 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.060725 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.064605 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.065941 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.064605 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.065941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.192254
Printed all double excitations greater than 0.055121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3515 %
Double Excitation Contribution (+/-): 10.2099 % / 85.4386 %
||T1||/||T2|| : 0.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.143503 |
| 3 2 | 1 1 | 19 | | -0.143503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.286398 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.825033 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.245105 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.245105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.041721
Printed all double excitations greater than 0.195600
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= 0.323239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231762 6.306562
2 0.233643 6.357746
3 0.326017 8.871384
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= 0.326017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231707 6.305057
2 0.233583 6.356113
3 0.325910 8.868452
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= 0.325910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231705 6.305024
2 0.233582 6.356082
3 0.325914 8.868567
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.098424169392032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2805 %
Double Excitation Contribution (+/-): 1.9138 % / 4.8057 %
||T1||/||T2|| : 3.7259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.662898 |
| 3 2 | 1 1 | 19 | | 0.662898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061430 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056936 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061430 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056936 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.062481 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.064154 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.062481 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.064154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193164
Printed all double excitations greater than 0.051844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7127 %
Double Excitation Contribution (+/-): 1.9720 % / 5.3153 %
||T1||/||T2|| : 3.5669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661318 |
| 3 2 | 1 1 | 19 | | -0.661318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.065093 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.058213 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.065093 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.058213 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.063141 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.064594 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.063141 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.064594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4030 %
Double Excitation Contribution (+/-): 9.9942 % / 85.6027 %
||T1||/||T2|| : 0.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.144413 |
| 3 2 | 1 1 | 19 | | -0.144413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.283194 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.826618 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.245811 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.245811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.041967
Printed all double excitations greater than 0.195547
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= 0.233582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233158 6.344559
2 0.235212 6.400442
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= 0.235212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233130 6.343789
2 0.235178 6.399525
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.189159782582863
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 : 93.6218 %
Double Excitation Contribution (+/-): 1.8277 % / 4.5505 %
||T1||/||T2|| : 3.8312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.664300 |
| 3 2 | 1 1 | 19 | | 0.664300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058594 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053908 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058594 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053908 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.060829 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062532 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.060829 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.062532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193517
Printed all double excitations greater than 0.050510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0737 %
Double Excitation Contribution (+/-): 1.8805 % / 5.0459 %
||T1||/||T2|| : 3.6657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.662811 |
| 3 2 | 1 1 | 19 | | -0.662811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.062451 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055271 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.062451 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.055271 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.061431 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062902 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.061431 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.062902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192949
Printed all double excitations greater than 0.052636
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233167 6.344800
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.191170869109214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6275 %
Double Excitation Contribution (+/-): 1.8263 % / 4.5462 %
||T1||/||T2|| : 3.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.664320 |
| 3 2 | 1 1 | 19 | | 0.664320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058547 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053866 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058547 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053866 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.060810 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.062507 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.060810 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.062507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193523
Printed all double excitations greater than 0.050488
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0574867635
Total MP2 energy: -124.3950383543
Total CC2 energy: -124.4071887935
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2201958 | 5.99183 | 48327.400 | 90.39 |
| ^1A1 | 2 | 0.2217594 | 6.03438 | 48670.558 | 87.84 |
| ^1A1 | 3 | 0.3425498 | 9.32125 | 75180.993 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2136116 | 5.81267 | 46882.320 | 96.31 |
| ^3A1 | 2 | 0.2187583 | 5.95272 | 48011.890 | 96.06 |
| ^3A1 | 3 | 0.2437424 | 6.63257 | 53495.264 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1984898 | 5.40118 | 43563.476 | 94.07 |
| ^1B1 | 2 | 0.3336380 | 9.07875 | 73225.075 | 91.35 |
| ^1B1 | 3 | 0.3710874 | 10.09780 | 81444.269 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1086248 | 2.95583 | 23840.379 | 99.40 |
| ^3B1 | 2 | 0.3037072 | 8.26429 | 66656.030 | 97.12 |
| ^3B1 | 3 | 0.3206493 | 8.72531 | 70374.378 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1984898 | 5.40118 | 43563.476 | 94.07 |
| ^1B2 | 2 | 0.3336380 | 9.07875 | 73225.075 | 91.35 |
| ^1B2 | 3 | 0.3710874 | 10.09780 | 81444.269 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1086248 | 2.95583 | 23840.379 | 99.40 |
| ^3B2 | 2 | 0.3037072 | 8.26429 | 66656.030 | 97.12 |
| ^3B2 | 3 | 0.3206493 | 8.72531 | 70374.378 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2201956 | 5.99183 | 48327.347 | 88.26 |
| ^1A2 | 2 | 0.2220261 | 6.04164 | 48729.099 | 88.97 |
| ^1A2 | 3 | 0.5126428 | 13.94972 | 112512.092 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2187580 | 5.95271 | 48011.840 | 96.06 |
| ^3A2 | 2 | 0.2216425 | 6.03120 | 48644.907 | 95.80 |
| ^3A2 | 3 | 0.5135234 | 13.97368 | 112705.366 | 95.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1869929565
2 ^1A1 -124.1854294142
3 ^1A1 -124.0646389795
1 ^3A1 -124.1935772239
2 ^3A1 -124.1884305232
3 ^3A1 -124.1634464349
1 ^1B1 -124.2086989898
2 ^1B1 -124.0735508017
3 ^1B1 -124.0361013972
1 ^3B1 -124.2985640339
2 ^3B1 -124.1034815726
3 ^3B1 -124.0865395320
1 ^1B2 -124.2086989898
2 ^1B2 -124.0735508017
3 ^1B2 -124.0361013972
1 ^3B2 -124.2985640339
2 ^3B2 -124.1034815726
3 ^3B2 -124.0865395320
1 ^1A2 -124.1869931950
2 ^1A2 -124.1851626819
3 ^1A2 -123.8945459778
1 ^3A2 -124.1884307507
2 ^3A2 -124.1855462863
3 ^3A2 -123.8936653585
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4071887935
Total CCSD energy: -124.4067685497
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2562656 | 6.97334 | 56243.794 | 92.06 |
| ^1A1 | 2 | 0.2746298 | 7.47306 | 60274.276 | 92.36 |
| ^1A1 | 3 | 0.3570771 | 9.71656 | 78369.359 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2430063 | 6.61254 | 53333.724 | 97.81 |
| ^3A1 | 2 | 0.2475729 | 6.73680 | 54335.967 | 98.72 |
| ^3A1 | 3 | 0.2521149 | 6.86040 | 55332.824 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2047621 | 5.57186 | 44940.089 | 93.13 |
| ^1B1 | 2 | 0.3378731 | 9.19400 | 74154.579 | 91.09 |
| ^1B1 | 3 | 0.3755595 | 10.21949 | 82425.788 | 87.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1174793 | 3.19677 | 25783.729 | 99.29 |
| ^3B1 | 2 | 0.3114079 | 8.47384 | 68346.137 | 97.18 |
| ^3B1 | 3 | 0.3250681 | 8.84555 | 71344.202 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2047621 | 5.57186 | 44940.089 | 93.13 |
| ^1B2 | 2 | 0.3378731 | 9.19400 | 74154.579 | 91.09 |
| ^1B2 | 3 | 0.3755595 | 10.21949 | 82425.788 | 87.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1174793 | 3.19677 | 25783.729 | 99.29 |
| ^3B2 | 2 | 0.3114079 | 8.47384 | 68346.137 | 97.18 |
| ^3B2 | 3 | 0.3250681 | 8.84555 | 71344.202 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2562643 | 6.97331 | 56243.522 | 91.19 |
| ^1A2 | 2 | 0.2583610 | 7.03036 | 56703.688 | 92.26 |
| ^1A2 | 3 | 0.4168468 | 11.34298 | 91487.301 | 8.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2521125 | 6.86033 | 55332.289 | 97.22 |
| ^3A2 | 2 | 0.2559559 | 6.96492 | 56175.834 | 96.85 |
| ^3A2 | 3 | 0.3919985 | 10.66682 | 86033.724 | 4.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1505029668
2 ^1A1 -124.1321387406
3 ^1A1 -124.0496914720
1 ^3A1 -124.1637622198
2 ^3A1 -124.1591956676
3 ^3A1 -124.1546536497
1 ^1B1 -124.2020064380
2 ^1B1 -124.0688954240
3 ^1B1 -124.0312090231
1 ^3B1 -124.2892892348
2 ^3B1 -124.0953606318
3 ^3B1 -124.0817004448
1 ^1B2 -124.2020064380
2 ^1B2 -124.0688954240
3 ^1B2 -124.0312090231
1 ^3B2 -124.2892892348
2 ^3B2 -124.0953606318
3 ^3B2 -124.0817004448
1 ^1A2 -124.1505042048
2 ^1A2 -124.1484075341
3 ^1A2 -123.9899217331
1 ^3A2 -124.1546560862
2 ^3A2 -124.1508126135
3 ^3A2 -124.0147700558
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4067685497
Total CC3 energy: -124.4243380033
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2342493 | 6.37425 | 51411.779 | 84.73 |
| ^1A1 | 2 | 0.2420999 | 6.58787 | 53134.792 | 81.33 |
| ^1A1 | 3 | 0.3471795 | 9.44724 | 76197.100 | 87.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2276543 | 6.19479 | 49964.338 | 93.96 |
| ^3A1 | 2 | 0.2331613 | 6.34464 | 51172.993 | 93.63 |
| ^3A1 | 3 | 0.2444717 | 6.65241 | 53655.346 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2015431 | 5.48427 | 44233.588 | 90.49 |
| ^1B1 | 2 | 0.3273744 | 8.90831 | 71850.385 | 81.39 |
| ^1B1 | 3 | 0.3538283 | 9.62816 | 77656.330 | 73.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1193724 | 3.24829 | 26199.210 | 98.96 |
| ^3B1 | 2 | 0.2973760 | 8.09201 | 65266.496 | 92.19 |
| ^3B1 | 3 | 0.3176332 | 8.64324 | 69712.435 | 94.72 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2015431 | 5.48427 | 44233.588 | 90.49 |
| ^1B2 | 2 | 0.3273744 | 8.90831 | 71850.385 | 81.39 |
| ^1B2 | 3 | 0.3538283 | 9.62816 | 77656.330 | 73.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1193724 | 3.24829 | 26199.210 | 98.96 |
| ^3B2 | 2 | 0.2973760 | 8.09201 | 65266.496 | 92.19 |
| ^3B2 | 3 | 0.3176332 | 8.64324 | 69712.435 | 94.72 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2342516 | 6.37431 | 51412.288 | 82.22 |
| ^1A2 | 2 | 0.2369009 | 6.44640 | 51993.734 | 83.20 |
| ^1A2 | 3 | 0.3682158 | 10.01966 | 80814.032 | 5.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2331671 | 6.34480 | 51174.270 | 93.63 |
| ^3A2 | 2 | 0.2351782 | 6.39952 | 51615.653 | 93.07 |
| ^3A2 | 3 | 0.3259138 | 8.86857 | 71529.818 | 4.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1900887011
2 ^1A1 -124.1822380748
3 ^1A1 -124.0771584675
1 ^3A1 -124.1966837270
2 ^3A1 -124.1911766897
3 ^3A1 -124.1798662587
1 ^1B1 -124.2227949447
2 ^1B1 -124.0969635588
3 ^1B1 -124.0705097246
1 ^3B1 -124.3049656185
2 ^3B1 -124.1269619640
3 ^3B1 -124.1067047746
1 ^1B2 -124.2227949447
2 ^1B2 -124.0969635588
3 ^1B2 -124.0705097246
1 ^3B2 -124.3049656185
2 ^3B2 -124.1269619640
3 ^3B2 -124.1067047746
1 ^1A2 -124.1900863829
2 ^1A2 -124.1874371169
3 ^1A2 -124.0561221747
1 ^3A2 -124.1911708691
2 ^3A2 -124.1891597826
3 ^3A2 -124.0984241694
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15654.004 1623.205
Date and time (Linux) : Wed Oct 9 16:57:17 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 20 minutes 55 seconds
Total wall time used in DALTON: 27 minutes 3 seconds
Date and time (Linux) : Wed Oct 9 16:57:17 2019
Host name : nazare066.cluster
Reference in New Issue Copy Permalink