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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:40:53 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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
----------------------------
3 : 0.00000000 0.00000000 -0.40193274 Isotope 1
1 : 0.00000000 0.00000000 2.79806726 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4019327428
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.526943 0.000000 1.000000 0.000000
IC 2.526943 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 199996.17 MHz ( 6.671154 cm-1)
@ Nuclear repulsion energy : 0.937500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.59226903 4.04714392 13.49981901
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.27 seconds
Total CPU time used in HERMIT: 1.42 seconds
Total wall time used in HERMIT: 0.36 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: 4 1 1 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
-2.481805 -0.578702 -0.170973 -0.072521
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:40:53 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ 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 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 0.78 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -7.93314183065 7.58D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.964952
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98243540751 1.59D-01 -4.93D-02 2 0 0 0
Virial theorem: -V/T = 1.997456
@ MULPOP Li 0.44; H -0.44;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98624609607 2.46D-02 -3.81D-03 2 0 0 0
Virial theorem: -V/T = 2.003475
@ MULPOP Li 0.34; H -0.34;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98638663299 3.80D-03 -1.41D-04 2 0 0 0
Virial theorem: -V/T = 2.003995
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 5 -7.98639260257 9.36D-04 -5.97D-06 2 0 0 0
Virial theorem: -V/T = 2.003932
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 6 -7.98639313455 2.11D-04 -5.32D-07 2 0 0 0
Virial theorem: -V/T = 2.003911
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 7 -7.98639316137 3.83D-05 -2.68D-08 2 0 0 0
Virial theorem: -V/T = 2.003907
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 8 -7.98639316216 2.77D-06 -7.90D-10 2 0 0 0
Virial theorem: -V/T = 2.003907
@ MULPOP Li 0.30; H -0.30;
-----------------------------------------------------------------------------
@ 9 -7.98639316216 2.67D-07 -2.54D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.986393162162 2.67D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.45418283 -0.29629622 -0.00626056 0.05154533 0.05788033
0.14034058 0.16609247 0.17489053 0.22738254 0.32228106
0.39319922 0.40830752 0.45388377 0.50475824 0.55427653
0.65317075 0.73539965 0.81260654 0.96068867 0.98882314
1.23568971 1.23650169
2 B1 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800
0.48527552 0.49251368 0.65171847 0.94131955 0.99889449
1.23935352 1.29556856 1.33966832 1.44953165 1.48855925
1.97046326 2.30957980 3.10139123 4.30115682 4.88356375
3 B2 0.02870568 0.09814817 0.17381448 0.27798175 0.45659800
0.48527552 0.49251368 0.65171847 0.94131955 0.99889449
1.23935352 1.29556856 1.33966832 1.44953165 1.48855925
1.97046326 2.30957980 3.10139123 4.30115682 4.88356375
4 A2 0.16609247 0.45388377 0.50475824 0.98882314 1.23568971
1.23722017 1.35248758 1.96497982 2.53807730 6.33086010
8.50331450
E(LUMO) : -0.00626056 au (symmetry 1)
- E(HOMO) : -0.29629622 au (symmetry 1)
------------------------------------------
gap : 0.29003565 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.171 0.294
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.986393162162
@ Nuclear repulsion: 0.937500000000
@ Electronic energy: -8.923893162162
@ Final gradient norm: 0.000000267163
Date and time (Linux) : Sat Jan 18 07:40:54 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0024 -0.0054 -0.0074 0.0566 0.0071 0.0365 -0.0000
2 Li :s 0.0090 0.1703 -0.1047 -0.0284 0.0556 0.0504 -0.0000
3 Li :s 0.0250 0.0406 -8.2715 36.0956 2.4912 23.6189 -0.0000
4 Li :s -0.0060 0.3982 14.5687 -64.3471 -4.6114 -40.9662 0.0000
5 Li :s 0.0004 0.0318 -2.2003 6.7004 0.8163 3.0240 -0.0000
6 Li :pz -0.0211 0.0581 0.0326 0.0286 -0.0338 -0.0158 -0.0000
7 Li :pz 0.0388 0.1271 0.0992 0.0164 0.1291 0.2052 -0.0000
8 Li :pz 0.0028 0.0675 0.0489 0.5430 -1.5412 -0.9922 0.0000
9 Li :pz -0.0007 0.0096 0.4778 -0.1913 1.5816 0.5917 -0.0000
10 Li :dxx -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 -0.3992
11 Li :dyy -0.0002 -0.0039 0.0273 -0.0617 0.0400 -0.1977 0.3992
12 Li :dzz -0.0013 0.0087 -0.0032 -0.0891 -0.1036 0.2934 -0.0000
13 Li :dxx -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 1.7897
14 Li :dyy -0.0055 -0.0092 -0.1299 0.3173 -0.1829 0.9068 -1.7897
15 Li :dzz -0.0069 -0.0040 0.0027 0.4336 0.4354 -1.3223 0.0000
16 Li :dxx 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 -0.8994
17 Li :dyy 0.0005 -0.0364 -1.5746 7.0573 0.5982 4.2628 0.8994
18 Li :dzz 0.0004 -0.0202 -1.6593 6.9841 0.2458 5.5381 -0.0000
19 Li :fxxz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 -0.0141
20 Li :fyyz -0.0025 -0.0017 -0.0013 0.0055 -0.0189 -0.0188 0.0141
21 Li :fzzz -0.0031 0.0032 -0.0012 0.0057 -0.0187 -0.0163 0.0000
22 Li :fxxz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 0.0437
23 Li :fyyz -0.0034 -0.0036 0.0061 -0.0108 0.0499 0.0665 -0.0437
24 Li :fzzz -0.0035 -0.0009 0.0038 -0.0084 0.0356 0.0410 -0.0000
25 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 -0.1364
26 Li :g500 0.0006 -0.0001 0.0128 -0.0182 0.0299 -0.1190 0.0000
27 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 -0.1361
28 Li :g500 0.0003 -0.0001 0.0064 -0.0091 0.0149 -0.0595 0.1364
29 Li :g500 0.0008 0.0001 0.0026 -0.0278 -0.0166 0.0493 0.1361
30 Li :g500 0.0003 0.0014 -0.0041 -0.0182 -0.0333 0.1090 -0.0000
31 H :s 0.0052 0.7576 0.1226 0.0231 -0.1512 0.1886 0.0000
32 H :s -0.0006 -0.0312 -0.0006 -0.0057 0.0259 -0.0437 0.0000
33 H :s 0.0021 -0.1116 -0.0263 0.0191 -0.0840 0.1219 -0.0000
34 H :s -0.0005 0.0474 0.0793 -0.0564 0.4193 -0.3535 0.0000
35 H :pz 0.0012 0.0001 0.0052 -0.0041 0.0142 -0.0292 -0.0000
36 H :pz -0.0049 -0.0074 -0.0195 0.0166 -0.0505 0.1110 0.0000
37 H :pz -0.0015 -0.0017 0.0037 0.0023 -0.0054 -0.0528 -0.0000
44 H :fxxz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 -0.0002
45 H :fyyz 0.0005 0.0004 0.0019 -0.0014 0.0050 -0.0105 0.0002
46 H :fzzz 0.0004 0.0003 0.0020 -0.0017 0.0055 -0.0117 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0884 -0.0237 -0.0305 -0.0103 0.0166
2 Li :s 0.3467 -0.0120 -0.0453 0.1389 0.2857
3 Li :s 62.3761 -5.8651 -24.0703 -47.9767 -51.0369
4 Li :s -106.8547 13.6266 36.8901 85.6576 87.8962
5 Li :s 7.0437 -1.0598 -1.8132 -4.2233 -4.2021
6 Li :pz -0.0236 -0.0440 -0.0934 -0.0147 0.0067
7 Li :pz -0.3673 -0.2933 -2.1067 0.7789 -0.0973
8 Li :pz 0.7627 4.5674 -1.1986 1.1565 -1.1461
9 Li :pz -0.2939 -1.1497 -0.1835 -0.0841 0.2423
10 Li :dxx -0.0212 -0.1557 0.0846 0.1584 -0.4614
11 Li :dyy -0.0212 -0.1557 0.0846 0.1584 -0.4614
12 Li :dzz -0.1752 0.3693 -0.3074 -0.6858 0.3912
13 Li :dxx 0.1653 0.7095 -0.4187 -0.8665 2.0627
14 Li :dyy 0.1653 0.7095 -0.4187 -0.8665 2.0627
15 Li :dzz 0.9053 -1.5271 1.3286 3.3308 -2.0707
16 Li :dxx 12.4905 -1.8096 -4.3959 -10.3461 -11.3585
17 Li :dyy 12.4905 -1.8096 -4.3959 -10.3461 -11.3585
18 Li :dzz 12.1558 0.2416 -6.3840 -10.5802 -10.7149
19 Li :fxxz 0.0171 0.0467 0.0556 -0.0234 -0.0246
20 Li :fyyz 0.0171 0.0467 0.0556 -0.0234 -0.0246
21 Li :fzzz 0.0183 0.0419 0.0495 -0.0082 -0.0291
22 Li :fxxz -0.0589 -0.1377 -0.1276 0.0028 0.0818
23 Li :fyyz -0.0589 -0.1377 -0.1276 0.0028 0.0818
24 Li :fzzz -0.0389 -0.0450 -0.2265 0.0524 0.0661
25 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670
26 Li :g500 0.0240 -0.1106 0.0468 0.1005 -0.3341
27 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286
28 Li :g500 0.0120 -0.0553 0.0234 0.0502 -0.1670
29 Li :g500 -0.0323 0.0581 -0.0819 -0.2070 -0.0286
30 Li :g500 -0.0422 0.1219 -0.1179 -0.2510 0.1362
31 H :s -0.0370 -0.3988 0.3075 0.1253 -0.1428
32 H :s -0.0029 -0.1141 0.1085 0.0035 0.0200
33 H :s 0.0198 0.8502 -0.8257 0.2887 -0.2958
34 H :s -0.1879 -4.9118 6.4116 -3.4387 1.6242
35 H :pz -0.0081 0.0483 -0.1512 0.1955 -0.0792
36 H :pz 0.0261 -0.1762 0.5812 -0.7414 0.2877
37 H :pz 0.0061 0.2487 -0.3913 0.4403 -0.2227
41 H :dxx -0.0016 -0.0486 0.0575 -0.0268 0.0186
42 H :dyy -0.0016 -0.0486 0.0575 -0.0268 0.0186
43 H :dzz -0.0059 -0.0573 0.0498 -0.0416 0.0331
44 H :fxxz -0.0025 0.0186 -0.0578 0.0724 -0.0290
45 H :fyyz -0.0025 0.0186 -0.0578 0.0724 -0.0290
46 H :fzzz -0.0030 0.0172 -0.0573 0.0755 -0.0299
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0212 0.0715 -0.0271 -0.1031 -0.0285 0.0000 0.0214
2 Li :px 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043
3 Li :px -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165
4 Li :px 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097
5 Li :dxz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582
6 Li :dxz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263
7 Li :dxz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579
8 Li :fxxx -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600
9 Li :fxyy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600
10 Li :fxzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 0.0000 -0.2208
11 Li :fxxx 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952
12 Li :fxyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952
13 Li :fxzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420
14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340
15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340
16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316
17 H :px 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863
18 H :px 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535
19 H :px 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553
21 H :dxz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210
22 H :fxxx 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339
23 H :fxyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339
24 H :fxzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297
Orbital 8 9 10
1 Li :px -0.3419 -0.0030 -0.0485
2 Li :px 0.1813 -0.4932 -0.3026
3 Li :px -2.3661 0.1682 -0.0531
4 Li :px 0.6414 -0.0333 0.0119
5 Li :dxz 0.1456 1.2390 -2.9013
6 Li :dxz -0.3360 -5.4239 10.6176
7 Li :dxz 0.0233 0.4446 -1.3893
8 Li :fxxx -0.1720 -0.0018 -0.0110
9 Li :fxyy -0.1720 -0.0018 -0.0110
10 Li :fxzz -0.1826 0.0182 0.1102
11 Li :fxxx 0.4786 0.0792 0.0664
12 Li :fxyy 0.4786 0.0792 0.0664
13 Li :fxzz 0.5105 -0.6447 -0.1705
14 Li :g500 0.0378 0.3968 -1.0122
15 Li :g500 0.0378 0.3968 -1.0122
16 Li :g500 0.0396 0.4186 -1.0185
17 H :px -0.0137 1.0035 0.2326
18 H :px 0.0543 -3.6920 -0.8608
19 H :px -0.0455 2.6359 0.6390
21 H :dxz -0.0067 0.0028 -0.0248
22 H :fxxx -0.0054 0.3721 0.0876
23 H :fxyy -0.0054 0.3721 0.0876
24 H :fxzz -0.0038 0.3736 0.0857
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0212 0.0715 -0.0271 -0.1031 -0.0285 -0.0000 0.0214
2 Li :py 0.1761 -0.2752 -0.0668 -1.6730 -0.1714 -0.0000 0.1043
3 Li :py -0.4279 2.1022 -0.2460 2.8269 0.1663 0.0000 0.0165
4 Li :py 1.1971 -1.3469 0.0953 -0.9836 -0.0463 0.0000 -0.0097
5 Li :dyz -0.0917 -0.0967 -0.7933 -0.0975 1.5976 -0.0000 -0.9582
6 Li :dyz 0.4033 0.4025 3.5581 0.5425 -7.3633 0.0000 4.5263
7 Li :dyz -0.2013 -0.3078 -1.7503 -0.0737 1.6216 -0.0000 -0.8579
8 Li :fxxy -0.0085 0.0293 0.0041 0.0755 0.0323 -0.2431 0.0600
9 Li :fyyy -0.0085 0.0293 0.0041 0.0755 0.0323 0.0810 0.0600
10 Li :fyzz -0.0101 0.0262 -0.0274 0.0877 -0.1014 -0.0000 -0.2208
11 Li :fxxy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 0.7873 -0.1952
12 Li :fyyy 0.0213 -0.0649 -0.0142 -0.1892 -0.1129 -0.2624 -0.1952
13 Li :fyzz 0.0249 -0.0565 0.0779 -0.2263 0.4565 0.0000 0.7420
14 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 -0.0202 -0.3340
15 Li :g500 -0.0316 -0.0314 -0.2712 -0.0352 0.5564 0.0067 -0.3340
16 Li :g500 -0.0315 -0.0314 -0.2706 -0.0369 0.5619 -0.0000 -0.3316
17 H :py 0.0006 0.0030 -0.0028 0.0028 -0.0476 -0.0000 -0.0863
18 H :py 0.0000 -0.0071 0.0036 -0.0153 0.1692 0.0000 0.3535
19 H :py 0.0039 0.0133 -0.0324 0.0100 -0.1589 -0.0000 -0.2553
21 H :dyz -0.0018 -0.0002 -0.0079 0.0057 0.0081 -0.0000 -0.0210
22 H :fxxy 0.0001 0.0010 -0.0004 0.0014 -0.0184 -0.0001 -0.0339
23 H :fyyy 0.0001 0.0010 -0.0004 0.0014 -0.0184 0.0000 -0.0339
24 H :fyzz 0.0002 0.0008 -0.0003 0.0003 -0.0149 -0.0000 -0.0297
Orbital 8 9 10
1 Li :py -0.3419 -0.0030 -0.0485
2 Li :py 0.1813 -0.4932 -0.3026
3 Li :py -2.3661 0.1682 -0.0531
4 Li :py 0.6414 -0.0333 0.0119
5 Li :dyz 0.1456 1.2390 -2.9013
6 Li :dyz -0.3360 -5.4239 10.6176
7 Li :dyz 0.0233 0.4446 -1.3893
8 Li :fxxy -0.1720 -0.0018 -0.0110
9 Li :fyyy -0.1720 -0.0018 -0.0110
10 Li :fyzz -0.1826 0.0182 0.1102
11 Li :fxxy 0.4786 0.0792 0.0664
12 Li :fyyy 0.4786 0.0792 0.0664
13 Li :fyzz 0.5105 -0.6447 -0.1705
14 Li :g500 0.0378 0.3968 -1.0122
15 Li :g500 0.0378 0.3968 -1.0122
16 Li :g500 0.0396 0.4186 -1.0185
17 H :py -0.0137 1.0035 0.2326
18 H :py 0.0543 -3.6920 -0.8608
19 H :py -0.0455 2.6359 0.6390
21 H :dyz -0.0067 0.0028 -0.0248
22 H :fxxy -0.0054 0.3721 0.0876
23 H :fyyy -0.0054 0.3721 0.0876
24 H :fyzz -0.0038 0.3736 0.0857
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7984 -1.6837 -0.7908 3.0971 -0.0000 0.0916 0.2372
2 Li :dxy 3.5794 7.8025 3.7337 -11.5168 0.0000 -0.3572 -0.8557
3 Li :dxy -1.7987 -1.6694 -0.7296 1.4478 -0.0000 0.0404 0.0903
4 Li :fxyz -0.0281 0.1532 -0.3656 -0.1457 -0.0000 0.4349 1.5250
5 Li :fxyz 0.0875 -0.5796 1.1450 0.0824 0.0000 -0.3265 -0.9785
6 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 0.2887 0.1395 0.0554
7 Li :g500 -0.2727 -0.5878 -0.2746 1.0738 -0.2887 0.1395 0.0554
8 Li :g500 -0.2721 -0.5785 -0.3037 1.0784 0.0000 -0.6026 0.2506
10 H :dxy -0.0017 0.0054 -0.0075 -0.0012 0.0000 0.0220 0.0350
11 H :fxyz -0.0004 0.0003 -0.0029 0.0008 0.0000 -0.0148 0.0086
Orbital 8 9 10
1 Li :dxy -0.8293 -0.0324 0.0979
2 Li :dxy 9.9496 0.1775 -0.3162
3 Li :dxy -0.9618 -0.0077 0.0315
4 Li :fxyz 0.0049 -0.2724 0.1731
5 Li :fxyz -0.0072 -0.0470 -0.0897
6 Li :g500 -1.0984 0.0097 0.0208
7 Li :g500 -1.0984 0.0097 0.0208
8 Li :g500 -1.1009 -0.3176 0.1055
9 H :dxy -0.0003 -0.1524 -0.0460
10 H :dxy 0.0029 1.2210 -0.0635
11 H :fxyz -0.0033 0.0095 1.0116
Total CPU time used in SIRIUS : 1.23 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 18 07:40:54 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0440168897463327
Iter. 1: Coupled cluster CC2 energy : -8.0440127422480590
Iter. 2: Coupled cluster CC2 energy : -8.0441536769538118
Iter. 3: Coupled cluster CC2 energy : -8.0441611661324561
Iter. 4: Coupled cluster CC2 energy : -8.0441568316310246
Iter. 5: Coupled cluster CC2 energy : -8.0441581326756264
Iter. 6: Coupled cluster CC2 energy : -8.0441582725604732
Iter. 7: Coupled cluster CC2 energy : -8.0441582033270311
Iter. 8: Coupled cluster CC2 energy : -8.0441582074464577
CC2 energy converged to within 0.10D-07 is -8.044158207446
Final 2-norm of the CC vector function: 6.45519781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total MP2 energy: -8.0440168897
Total CC2 energy: -8.0441582074
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1372634226 3.7351277303
2 0.2240870046 6.0977175790
3 0.2394973375 6.5170540673
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.906894784846809
@@ 1 2 -7.820071202831745
@@ 1 3 -7.804660869970217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4942 %
Double Excitation Contribution : 4.5058 %
||T1||/||T2|| : 4.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.866822 |
| 1 1 | 2 2 | 46 | | 0.362111 |
| 1 1 | 3 2 | 47 | | -0.205219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.086850 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.057644 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.097614 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.061633 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.061841 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.051769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6882 %
Double Excitation Contribution : 4.3118 %
||T1||/||T2|| : 4.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.227309 |
| 1 1 | 2 2 | 46 | | 0.758238 |
| 1 1 | 3 2 | 47 | | 0.519456 |
| 1 1 | 6 2 | 50 | | -0.214710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.069690 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.063478 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.076522 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.052080 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.066617 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.055446 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.048615 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.046189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0086 %
Double Excitation Contribution : 3.9914 %
||T1||/||T2|| : 4.9045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.387258 |
| 1 1 | 2 2 | 46 | | -0.394356 |
| 1 1 | 3 2 | 47 | | 0.780557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049099 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.040669 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.051747 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077459 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.058476 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.068219 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.053049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195968
Printed all double excitations greater than 0.039957
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179373809 3.2092393846
2 0.2087587751 5.6806152358
3 0.2307133311 6.2780290936
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.926220826539107
@@ 1 2 -7.835399432369898
@@ 1 3 -7.813444876394127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4661 %
Double Excitation Contribution (+/-): 0.0056 % / 0.5282 %
||T1||/||T2|| : 13.6496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.821294 |
| 1 1 | 2 2 | 46 | | 0.320309 |
| 1 1 | 3 2 | 47 | | -0.337209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.023677 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026227 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025619 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024913 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.019232 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.018608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2571 %
Double Excitation Contribution (+/-): 0.0020 % / 0.7410 %
||T1||/||T2|| : 11.5588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.544858 |
| 1 1 | 3 2 | 47 | | 0.704972 |
| 1 1 | 4 2 | 48 | | -0.223452 |
| 1 1 | 7 2 | 51 | | 0.261850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.020832 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.036118 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027680 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.021915 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.021958 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.019937 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.022527 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.024088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8822 %
Double Excitation Contribution (+/-): 0.0028 % / 1.1149 %
||T1||/||T2|| : 9.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.534912 |
| 1 1 | 2 2 | 46 | | 0.628788 |
| 1 1 | 3 2 | 47 | | -0.330778 |
| 1 1 | 4 2 | 48 | | 0.267438 |
| 1 1 | 6 2 | 50 | | -0.291665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.035435 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050289 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033726 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.028310 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.022630 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027772 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.021860 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024580 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.022114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021145
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734824401 4.7206973299
2 0.2508860988 6.8269580284
3 0.2981394811 8.1127879671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.870675767394406
@@ 2 2 -7.793272108607521
@@ 2 3 -7.746018726394010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0500 %
Double Excitation Contribution : 4.9500 %
||T1||/||T2|| : 4.3820
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 | 25 | | 0.784477 |
| 2 1 | 2 2 | 26 | | 0.526570 |
| 2 1 | 3 2 | 27 | | -0.196603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.082664 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079115 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.067287 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060898 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054502 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.057362 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047689 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3079 %
Double Excitation Contribution : 4.6921 %
||T1||/||T2|| : 4.5069
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 | 25 | | -0.566850 |
| 2 1 | 2 2 | 26 | | 0.752723 |
| 2 1 | 4 2 | 28 | | -0.237872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059609 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067079 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.043738 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055083 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.044652 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072677 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071227 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.059469 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056640 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.051689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8034 %
Double Excitation Contribution : 4.1966 %
||T1||/||T2|| : 4.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.949113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.070077 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082542 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.066040 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.085091 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066237 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1588806990 4.3233637436
2 0.2461086363 6.6969566602
3 0.2830545296 7.7023055568
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.885277508462878
@@ 2 2 -7.798049571128792
@@ 2 3 -7.761103677866097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.0044 % / 0.6300 %
||T1||/||T2|| : 12.5153
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 | 25 | | 0.718259 |
| 2 1 | 2 2 | 26 | | 0.567872 |
| 2 1 | 3 2 | 27 | | -0.327738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026817 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028711 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.022207 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024926 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.021954 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016119 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.0031 % / 1.0757 %
||T1||/||T2|| : 9.5762
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 | 25 | | 0.677417 |
| 2 1 | 2 2 | 26 | | -0.639241 |
| 2 1 | 3 2 | 27 | | 0.233180 |
| 2 1 | 4 2 | 28 | | 0.228823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035927 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038654 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028653 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.032685 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028571 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028240 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028868 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.021903 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1513 %
Double Excitation Contribution (+/-): 0.0028 % / 0.8459 %
||T1||/||T2|| : 10.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.400428 |
| 2 1 | 3 2 | 27 | | 0.878833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019412 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022351 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018842 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020431 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035803 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033757 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026050 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.025245 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734824401 4.7206973299
2 0.2508860988 6.8269580284
3 0.2981394811 8.1127879671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.870675767394405
@@ 3 2 -7.793272108607522
@@ 3 3 -7.746018726394023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0500 %
Double Excitation Contribution : 4.9500 %
||T1||/||T2|| : 4.3820
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 | 25 | | 0.784477 |
| 3 1 | 2 2 | 26 | | 0.526570 |
| 3 1 | 3 2 | 27 | | -0.196603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.082664 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079115 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.067287 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.060898 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.054502 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.057362 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.047689 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3079 %
Double Excitation Contribution : 4.6921 %
||T1||/||T2|| : 4.5069
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 | 25 | | -0.566850 |
| 3 1 | 2 2 | 26 | | 0.752723 |
| 3 1 | 4 2 | 28 | | -0.237872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059609 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067079 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.043738 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055083 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.044652 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072677 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.071227 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.059469 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056640 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.051689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8034 %
Double Excitation Contribution : 4.1966 %
||T1||/||T2|| : 4.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.949113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.070077 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082542 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.066040 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.085091 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066237 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.045792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040971
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1588806990 4.3233637436
2 0.2461086363 6.6969566602
3 0.2830545296 7.7023055568
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.885277508462879
@@ 3 2 -7.798049571128793
@@ 3 3 -7.761103677866107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.0044 % / 0.6300 %
||T1||/||T2|| : 12.5153
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 | 25 | | 0.718259 |
| 3 1 | 2 2 | 26 | | 0.567872 |
| 3 1 | 3 2 | 27 | | -0.327738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026817 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028711 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.022207 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024926 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.021954 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016119 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9213 %
Double Excitation Contribution (+/-): 0.0031 % / 1.0757 %
||T1||/||T2|| : 9.5762
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 | 25 | | 0.677417 |
| 3 1 | 2 2 | 26 | | -0.639241 |
| 3 1 | 3 2 | 27 | | 0.233180 |
| 3 1 | 4 2 | 28 | | 0.228823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.035927 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038654 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028653 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.032685 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028571 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.028240 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.028868 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.021903 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1513 %
Double Excitation Contribution (+/-): 0.0028 % / 0.8459 %
||T1||/||T2|| : 10.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.400428 |
| 3 1 | 3 2 | 27 | | 0.878833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019412 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022351 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.018842 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020431 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.035803 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033757 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.026050 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.025245 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.026981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958075371 8.0493325446
2 0.5577842881 15.1780825705
3 0.5786108471 15.7448020683
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.748350670334026
@@ 4 2 -7.486373919318137
@@ 4 3 -7.465547360352872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3083 %
Double Excitation Contribution : 4.6917 %
||T1||/||T2|| : 4.5071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.967300 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.092648 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.092128 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.080527 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.073865 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5912 %
Double Excitation Contribution : 5.4088 %
||T1||/||T2|| : 4.1819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.812917 |
| 4 1 | 3 2 | 14 | | 0.514170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050176 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.075300 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071483 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.063416 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.055738 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.050558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194516
Printed all double excitations greater than 0.046514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0984 %
Double Excitation Contribution : 4.9016 %
||T1||/||T2|| : 4.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.527030 |
| 4 1 | 3 2 | 14 | | -0.816508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.052137 |
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.044485 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.055851 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.050783 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.056913 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058998 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.054725 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.056948 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.048464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195037
Printed all double excitations greater than 0.044279
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2968843133 8.0786331162
2 0.5590734919 15.2131635901
3 0.5771800998 15.7058694531
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.747273894106530
@@ 4 2 -7.485084715530093
@@ 4 3 -7.466978107679395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0698 %
Double Excitation Contribution (+/-): 0.0025 % / 0.9277 %
||T1||/||T2|| : 10.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.985366 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.041427 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042754 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.034115 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.036482 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.032110 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022039 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.021616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1242 %
Double Excitation Contribution (+/-): 0.0033 % / 0.8725 %
||T1||/||T2|| : 10.6387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.759827 |
| 4 1 | 3 2 | 14 | | -0.626111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.031846 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031164 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027119 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025064 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022306 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.019030 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.0031 % / 0.8698 %
||T1||/||T2|| : 10.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.632482 |
| 4 1 | 3 2 | 14 | | 0.764682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.028985 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.028273 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023750 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.022833 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.020142 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.026857 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026611 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021780 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.021866 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.020862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018685
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0441582074464577
Iter. 1: Coupled cluster CCSD energy : -8.0526500958024094
Iter. 2: Coupled cluster CCSD energy : -8.0560522553973311
Iter. 3: Coupled cluster CCSD energy : -8.0560973763646544
Iter. 4: Coupled cluster CCSD energy : -8.0560663208466181
Iter. 5: Coupled cluster CCSD energy : -8.0561054725367587
Iter. 6: Coupled cluster CCSD energy : -8.0561185871515377
Iter. 7: Coupled cluster CCSD energy : -8.0561157172449462
Iter. 8: Coupled cluster CCSD energy : -8.0561164090240158
Iter. 9: Coupled cluster CCSD energy : -8.0561164743084106
Iter. 10: Coupled cluster CCSD energy : -8.0561164660261309
CCSD energy converged to within 0.10D-07 is -8.056116466026
Final 2-norm of the CC vector function: 3.71943202D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0441582074
Total CCSD energy: -8.0561164660
+--------------------------------------------+
! 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: 6609
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 0.1281659311 3.4875723932
2 0.2172784165 5.9124464720
3 0.2334051953 6.3512784465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.927950534949118
@@ 1 2 -7.838838049521946
@@ 1 3 -7.822711270705234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1123 %
Double Excitation Contribution : 9.8877 %
||T1||/||T2|| : 3.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.835795 |
| 1 1 | 2 2 | 46 | | 0.356125 |
| 1 1 | 3 2 | 47 | | -0.209898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.099819 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.070146 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.128751 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.098274 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098761 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.081003 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.078347 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.072972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.189855
Printed all double excitations greater than 0.062889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2906 %
Double Excitation Contribution : 8.7094 %
||T1||/||T2|| : 3.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.198180 |
| 1 1 | 2 2 | 46 | | 0.720616 |
| 1 1 | 3 2 | 47 | | 0.540879 |
| 1 1 | 6 2 | 50 | | -0.210499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.078838 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.085521 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078588 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072354 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087640 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079525 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.059724 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062055 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067743 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060573 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.078936 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.191092
Printed all double excitations greater than 0.059024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8465 %
Double Excitation Contribution : 8.1535 %
||T1||/||T2|| : 3.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.410640 |
| 1 1 | 2 2 | 46 | | -0.409561 |
| 1 1 | 3 2 | 47 | | 0.729977 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071366 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.090968 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083210 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099754 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077766 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.062569 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057109
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.1141242739 3.1054794637
2 0.2046006401 5.5674666273
3 0.2259671584 6.1488791654
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.941992192164519
@@ 1 2 -7.851515825928388
@@ 1 3 -7.830149307650461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6520 %
Double Excitation Contribution (+/-): 0.0080 % / 1.3400 %
||T1||/||T2|| : 8.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826350 |
| 1 1 | 2 2 | 46 | | 0.334019 |
| 1 1 | 3 2 | 47 | | -0.319125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032168 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037109 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040542 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.038897 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031633 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026170 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2595 %
Double Excitation Contribution (+/-): 0.0022 % / 1.7382 %
||T1||/||T2|| : 7.5137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.560647 |
| 1 1 | 3 2 | 47 | | 0.702820 |
| 1 1 | 4 2 | 48 | | -0.218263 |
| 1 1 | 7 2 | 51 | | 0.251727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.030657 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044265 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.043507 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032565 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037009 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032581 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029412 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8356 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1608 %
||T1||/||T2|| : 6.7233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.526534 |
| 1 1 | 2 2 | 46 | | 0.603835 |
| 1 1 | 3 2 | 47 | | -0.380415 |
| 1 1 | 4 2 | 48 | | 0.262800 |
| 1 1 | 6 2 | 50 | | -0.286672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042367 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057168 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043300 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039740 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032438 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031466 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034121 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029424
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1646858338 4.4813294968
2 0.2443579466 6.6493179686
3 0.2898905345 7.8883227125
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.891430632249748
@@ 2 2 -7.811758519466740
@@ 2 3 -7.766225931547347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9677 %
Double Excitation Contribution : 10.0323 %
||T1||/||T2|| : 2.9946
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 | 25 | | 0.750109 |
| 2 1 | 2 2 | 26 | | 0.524223 |
| 2 1 | 3 2 | 27 | | -0.203351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.093796 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097112 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.086739 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090745 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079195 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065957 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068728 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070600 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068760 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189703
Printed all double excitations greater than 0.063348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9254 %
Double Excitation Contribution : 9.0746 %
||T1||/||T2|| : 3.1654
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 | 25 | | -0.575049 |
| 2 1 | 2 2 | 26 | | 0.716348 |
| 2 1 | 4 2 | 28 | | -0.237547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065204 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074899 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075444 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067991 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.086862 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088197 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.081589 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082654 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073186 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065802 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8734 %
Double Excitation Contribution : 9.1266 %
||T1||/||T2|| : 3.1555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.919499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.101016 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117655 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099204 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124305 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102909 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069409 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066192 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190655
Printed all double excitations greater than 0.060421
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1522354721 4.1425379228
2 0.2404306543 6.5424509095
3 0.2764633055 7.5229492259
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.903880993884647
@@ 2 2 -7.815685811746481
@@ 2 3 -7.779653160525919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.0065 % / 1.8748 %
||T1||/||T2|| : 7.2219
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 | 25 | | 0.714586 |
| 2 1 | 2 2 | 26 | | 0.570132 |
| 2 1 | 3 2 | 27 | | -0.314864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039158 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041734 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035859 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039879 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035174 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028828 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030420 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029544 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030594 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027588 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7679 %
Double Excitation Contribution (+/-): 0.0041 % / 2.2280 %
||T1||/||T2|| : 6.6182
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 | 25 | | 0.671562 |
| 2 1 | 2 2 | 26 | | -0.643274 |
| 2 1 | 3 2 | 27 | | 0.207602 |
| 2 1 | 4 2 | 28 | | 0.237623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039879 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043866 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036356 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044319 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040357 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036835 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.038889 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033007 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035869 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9246 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0720 %
||T1||/||T2|| : 6.8690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.362049 |
| 2 1 | 3 2 | 27 | | 0.888182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051455 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050516 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041549 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044477 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043364 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032979 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1646858338 4.4813294968
2 0.2443579466 6.6493179686
3 0.2898905345 7.8883227125
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.891430632249748
@@ 3 2 -7.811758519466740
@@ 3 3 -7.766225931547349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9677 %
Double Excitation Contribution : 10.0323 %
||T1||/||T2|| : 2.9946
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 | 25 | | 0.750109 |
| 3 1 | 2 2 | 26 | | 0.524223 |
| 3 1 | 3 2 | 27 | | -0.203351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.093796 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097112 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.086739 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090745 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079195 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.065957 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068728 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.070600 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068760 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.189703
Printed all double excitations greater than 0.063348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9254 %
Double Excitation Contribution : 9.0746 %
||T1||/||T2|| : 3.1654
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 | 25 | | -0.575049 |
| 3 1 | 2 2 | 26 | | 0.716348 |
| 3 1 | 4 2 | 28 | | -0.237547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065204 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074899 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075444 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.067991 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.086862 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088197 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.081589 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082654 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073186 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.065802 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8734 %
Double Excitation Contribution : 9.1266 %
||T1||/||T2|| : 3.1555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.919499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.101016 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117655 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099204 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124305 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102909 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069409 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066192 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190655
Printed all double excitations greater than 0.060421
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1522354721 4.1425379228
2 0.2404306543 6.5424509095
3 0.2764633055 7.5229492259
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.903880993884646
@@ 3 2 -7.815685811746480
@@ 3 3 -7.779653160525922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1187 %
Double Excitation Contribution (+/-): 0.0065 % / 1.8748 %
||T1||/||T2|| : 7.2219
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 | 25 | | 0.714586 |
| 3 1 | 2 2 | 26 | | 0.570132 |
| 3 1 | 3 2 | 27 | | -0.314864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039158 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.041734 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035859 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039879 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035174 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028828 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030420 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029544 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030594 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027588 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7679 %
Double Excitation Contribution (+/-): 0.0041 % / 2.2280 %
||T1||/||T2|| : 6.6182
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 | 25 | | 0.671562 |
| 3 1 | 2 2 | 26 | | -0.643274 |
| 3 1 | 3 2 | 27 | | 0.207602 |
| 3 1 | 4 2 | 28 | | 0.237623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039879 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043866 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036356 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044319 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040357 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.036835 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.038889 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033007 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.035869 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9246 %
Double Excitation Contribution (+/-): 0.0034 % / 2.0720 %
||T1||/||T2|| : 6.8690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.362049 |
| 3 1 | 3 2 | 27 | | 0.888182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051455 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050516 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041549 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044477 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043364 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032979 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197914
Printed all double excitations greater than 0.028813
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.2886222650 7.8538113433
2 0.5370258038 14.6132154783
3 0.5603795045 15.2487020016
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.767494201070273
@@ 4 2 -7.519090662210815
@@ 4 3 -7.495736961479446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7594 %
Double Excitation Contribution : 9.2406 %
||T1||/||T2|| : 3.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.943412 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.112062 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118583 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103767 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113221 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099652 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.078978 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066037 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.083913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8425 %
Double Excitation Contribution : 46.1575 %
||T1||/||T2|| : 1.0800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.402071 |
| 4 1 | 3 2 | 14 | | 0.599618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.178981 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.191291 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.177066 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.191291 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190124 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.191084 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.177066 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.191084 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.155983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.146755
Printed all double excitations greater than 0.135879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5014 %
Double Excitation Contribution : 26.4986 %
||T1||/||T2|| : 1.6655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.839770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.148549 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.135334 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.137222 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.135334 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.111709 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.137222 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.111709 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.110444 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.110859 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110995 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.103641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.171466
Printed all double excitations greater than 0.102954
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.2884471841 7.8490471515
2 0.5497611932 14.9597630531
3 0.5685096034 15.4699332457
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.767669281900251
@@ 4 2 -7.506355272783286
@@ 4 3 -7.487606862607611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6727 %
Double Excitation Contribution (+/-): 0.0031 % / 2.3242 %
||T1||/||T2|| : 6.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.978047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057273 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060718 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052547 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058154 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051202 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041108 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.033912 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6216 %
Double Excitation Contribution (+/-): 0.0044 % / 2.3739 %
||T1||/||T2|| : 6.4067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.776366 |
| 4 1 | 3 2 | 14 | | -0.591942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.045972 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047184 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043045 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043428 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037555 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034571 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.035819 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.033833 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033892 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7070 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2892 %
||T1||/||T2|| : 6.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.596454 |
| 4 1 | 3 2 | 14 | | 0.783927 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035744 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037397 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033485 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035044 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030894 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043494 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045578 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038917 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042605 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037319 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030441 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030285
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0561164660261309
Iter. 1: Coupled cluster CC3 energy : -8.0562140792469155
Iter. 2: Coupled cluster CC3 energy : -8.0562312412262287
Iter. 3: Coupled cluster CC3 energy : -8.0562399843069077
Iter. 4: Coupled cluster CC3 energy : -8.0562422634254958
Iter. 5: Coupled cluster CC3 energy : -8.0562422090704988
Iter. 6: Coupled cluster CC3 energy : -8.0562420780990944
Iter. 7: Coupled cluster CC3 energy : -8.0562421075653496
Iter. 8: Coupled cluster CC3 energy : -8.0562421327140541
Iter. 9: Coupled cluster CC3 energy : -8.0562421362095158
CC3 energy converged to within 0.10D-07 is -8.056242136210
Final 2-norm of the CC vector function: 2.74159411D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0561164660
Total CC3 energy: -8.0562421362
+--------------------------------------------+
! 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: 6609
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= 0.233405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1278817910 3.4798405471
2 0.2172797169 5.9124818581
3 0.2333566758 6.3499581625
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.928360345254398
@@ 1 2 -7.838962419291409
@@ 1 3 -7.822885460432091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9073 %
Double Excitation Contribution : 10.0927 %
||T1||/||T2|| : 2.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.834252 |
| 1 1 | 2 2 | 46 | | 0.356417 |
| 1 1 | 3 2 | 47 | | -0.210107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.189639
Printed all double excitations greater than 0.063538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2097 %
Double Excitation Contribution : 8.7903 %
||T1||/||T2|| : 3.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.199022 |
| 1 1 | 2 2 | 46 | | 0.720515 |
| 1 1 | 3 2 | 47 | | 0.539875 |
| 1 1 | 6 2 | 50 | | -0.210737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060666 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7428 %
Double Excitation Contribution : 8.2572 %
||T1||/||T2|| : 3.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.411595 |
| 1 1 | 2 2 | 46 | | -0.407232 |
| 1 1 | 3 2 | 47 | | 0.730037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072135 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.091705 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083777 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.100479 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077874 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063306 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057471
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= 0.233357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127882 3.479841
2 0.217280 5.912482
3 0.233357 6.349958
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.822885459455307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9073 %
Double Excitation Contribution : 10.0927 %
||T1||/||T2|| : 2.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.834252 |
| 1 1 | 2 2 | 46 | | 0.356417 |
| 1 1 | 3 2 | 47 | | -0.210107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.189639
Printed all double excitations greater than 0.063538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2097 %
Double Excitation Contribution : 8.7903 %
||T1||/||T2|| : 3.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.199022 |
| 1 1 | 2 2 | 46 | | 0.720515 |
| 1 1 | 3 2 | 47 | | 0.539875 |
| 1 1 | 6 2 | 50 | | -0.210737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060666 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7428 %
Double Excitation Contribution : 8.2572 %
||T1||/||T2|| : 3.3333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.411595 |
| 1 1 | 2 2 | 46 | | -0.407232 |
| 1 1 | 3 2 | 47 | | 0.730037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072135 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.091705 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.083777 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.100479 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.077874 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063306 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | 1758 | 0.058650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057471
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= 0.217280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127883 3.479868
2 0.217280 5.912488
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.838962193976320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9073 %
Double Excitation Contribution : 10.0927 %
||T1||/||T2|| : 2.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.834253 |
| 1 1 | 2 2 | 46 | | 0.356416 |
| 1 1 | 3 2 | 47 | | -0.210108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.189639
Printed all double excitations greater than 0.063538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2097 %
Double Excitation Contribution : 8.7903 %
||T1||/||T2|| : 3.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.199020 |
| 1 1 | 2 2 | 46 | | 0.720516 |
| 1 1 | 3 2 | 47 | | 0.539875 |
| 1 1 | 6 2 | 50 | | -0.210738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.079688 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.086075 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.078978 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072801 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088069 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079648 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060337 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.062295 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.067971 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060665 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.079035 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059297
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127888 3.480019
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.928353781798375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9073 %
Double Excitation Contribution : 10.0927 %
||T1||/||T2|| : 2.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.834253 |
| 1 1 | 2 2 | 46 | | 0.356416 |
| 1 1 | 3 2 | 47 | | -0.210108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.101011 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.071518 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.130123 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.099004 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099548 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.080987 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.079347 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.073316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.189639
Printed all double excitations greater than 0.063538
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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= 0.225967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140956567 3.1047007519
2 0.2046342308 5.5683806756
3 0.2259707233 6.1489761728
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.942146479480724
@@ 1 2 -7.851607905452303
@@ 1 3 -7.830271412876082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.0084 % / 1.3620 %
||T1||/||T2|| : 8.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826192 |
| 1 1 | 2 2 | 46 | | 0.334422 |
| 1 1 | 3 2 | 47 | | -0.318911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2362 %
Double Excitation Contribution (+/-): 0.0024 % / 1.7614 %
||T1||/||T2|| : 7.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.561028 |
| 1 1 | 3 2 | 47 | | 0.702488 |
| 1 1 | 4 2 | 48 | | -0.218399 |
| 1 1 | 7 2 | 51 | | 0.251542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8084 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1878 %
||T1||/||T2|| : 6.6806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.526784 |
| 1 1 | 2 2 | 46 | | 0.603349 |
| 1 1 | 3 2 | 47 | | -0.380743 |
| 1 1 | 4 2 | 48 | | 0.262422 |
| 1 1 | 6 2 | 50 | | -0.286716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042938 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057637 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043533 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039964 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032431 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031626 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034281 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
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= 0.225971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114096 3.104701
2 0.204634 5.568381
3 0.225971 6.148976
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.830271412804414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.0084 % / 1.3620 %
||T1||/||T2|| : 8.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826192 |
| 1 1 | 2 2 | 46 | | 0.334422 |
| 1 1 | 3 2 | 47 | | -0.318911 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2362 %
Double Excitation Contribution (+/-): 0.0024 % / 1.7614 %
||T1||/||T2|| : 7.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.561028 |
| 1 1 | 3 2 | 47 | | 0.702488 |
| 1 1 | 4 2 | 48 | | -0.218399 |
| 1 1 | 7 2 | 51 | | 0.251542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8084 %
Double Excitation Contribution (+/-): 0.0037 % / 2.1878 %
||T1||/||T2|| : 6.6806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.526784 |
| 1 1 | 2 2 | 46 | | 0.603349 |
| 1 1 | 3 2 | 47 | | -0.380743 |
| 1 1 | 4 2 | 48 | | 0.262422 |
| 1 1 | 6 2 | 50 | | -0.286716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042938 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.057637 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.043533 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.039964 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.032431 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.031626 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034281 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
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= 0.204634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114095 3.104691
2 0.204634 5.568370
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.851608281081103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.0084 % / 1.3620 %
||T1||/||T2|| : 8.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826192 |
| 1 1 | 2 2 | 46 | | 0.334423 |
| 1 1 | 3 2 | 47 | | -0.318910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2362 %
Double Excitation Contribution (+/-): 0.0024 % / 1.7614 %
||T1||/||T2|| : 7.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.561028 |
| 1 1 | 3 2 | 47 | | 0.702488 |
| 1 1 | 4 2 | 48 | | -0.218399 |
| 1 1 | 7 2 | 51 | | 0.251542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.031061 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044598 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044053 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.032847 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.037312 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.032731 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.029506 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026561
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114094 3.104650
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.942148341422887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.0084 % / 1.3620 %
||T1||/||T2|| : 8.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826192 |
| 1 1 | 2 2 | 46 | | 0.334423 |
| 1 1 | 3 2 | 47 | | -0.318910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.032434 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.037474 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040760 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039124 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.031910 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | 0.026284 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.036087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.289891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645542851 4.4777498749
2 0.2442979577 6.6476855892
3 0.2898938660 7.8884133685
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.891687851122660
@@ 2 2 -7.811944178491190
@@ 2 3 -7.766348270185596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748764 |
| 2 1 | 2 2 | 26 | | 0.524613 |
| 2 1 | 3 2 | 27 | | -0.203201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575903 |
| 2 1 | 2 2 | 26 | | 0.714789 |
| 2 1 | 4 2 | 28 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7816 %
Double Excitation Contribution : 9.2184 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.919083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060724
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= 0.289894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164554 4.477750
2 0.244298 6.647686
3 0.289894 7.888413
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.766348270246807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748764 |
| 2 1 | 2 2 | 26 | | 0.524613 |
| 2 1 | 3 2 | 27 | | -0.203201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575903 |
| 2 1 | 2 2 | 26 | | 0.714789 |
| 2 1 | 4 2 | 28 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7816 %
Double Excitation Contribution : 9.2184 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.919083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060724
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= 0.244298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164556 4.477805
2 0.244299 6.647723
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.811942800059527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748772 |
| 2 1 | 2 2 | 26 | | 0.524604 |
| 2 1 | 3 2 | 27 | | -0.203200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575894 |
| 2 1 | 2 2 | 26 | | 0.714796 |
| 2 1 | 4 2 | 28 | | -0.237865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065829 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075402 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075822 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068164 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087805 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088807 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082033 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082971 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073153 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164560 4.477900
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.891682334818460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748772 |
| 2 1 | 2 2 | 26 | | 0.524604 |
| 2 1 | 3 2 | 27 | | -0.203200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.276463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521956452 4.1414541777
2 0.2404207472 6.5421813232
3 0.2764675047 7.5230634919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.904046490971035
@@ 2 2 -7.815821389041098
@@ 2 3 -7.779774631511262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714150 |
| 2 1 | 2 2 | 26 | | 0.570431 |
| 2 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671922 |
| 2 1 | 2 2 | 26 | | -0.642916 |
| 2 1 | 3 2 | 27 | | 0.206695 |
| 2 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8972 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0992 %
||T1||/||T2|| : 6.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.360839 |
| 2 1 | 3 2 | 27 | | 0.888497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029002
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= 0.276468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152196 4.141454
2 0.240421 6.542181
3 0.276468 7.523063
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.779774631428438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714150 |
| 2 1 | 2 2 | 26 | | 0.570431 |
| 2 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671922 |
| 2 1 | 2 2 | 26 | | -0.642916 |
| 2 1 | 3 2 | 27 | | 0.206695 |
| 2 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8972 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0992 %
||T1||/||T2|| : 6.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.360839 |
| 2 1 | 3 2 | 27 | | 0.888497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029002
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= 0.240421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152195 4.141442
2 0.240420 6.542164
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.815822028630738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714152 |
| 2 1 | 2 2 | 26 | | 0.570429 |
| 2 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671920 |
| 2 1 | 2 2 | 26 | | -0.642918 |
| 2 1 | 3 2 | 27 | | 0.206696 |
| 2 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152194 4.141412
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.904048041692112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714152 |
| 2 1 | 2 2 | 26 | | 0.570429 |
| 2 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.289891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645542851 4.4777498749
2 0.2442979577 6.6476855892
3 0.2898938660 7.8884133685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.891687851122660
@@ 3 2 -7.811944178491190
@@ 3 3 -7.766348270185599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748764 |
| 3 1 | 2 2 | 26 | | 0.524613 |
| 3 1 | 3 2 | 27 | | -0.203201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575903 |
| 3 1 | 2 2 | 26 | | 0.714789 |
| 3 1 | 4 2 | 28 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7816 %
Double Excitation Contribution : 9.2184 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.919083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060724
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= 0.289894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164554 4.477750
2 0.244298 6.647686
3 0.289894 7.888413
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.766348270246811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748764 |
| 3 1 | 2 2 | 26 | | 0.524613 |
| 3 1 | 3 2 | 27 | | -0.203201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094708 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097713 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087126 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091076 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079170 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068893 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071587 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069505 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575903 |
| 3 1 | 2 2 | 26 | | 0.714789 |
| 3 1 | 4 2 | 28 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065830 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075403 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075823 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068165 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087804 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088806 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082032 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082970 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073152 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7816 %
Double Excitation Contribution : 9.2184 %
||T1||/||T2|| : 3.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.919083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.102012 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118387 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099637 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124806 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.103011 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.069994 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | 0.066376 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.083176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190559
Printed all double excitations greater than 0.060724
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= 0.244298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164556 4.477805
2 0.244299 6.647723
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.811942800059527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748772 |
| 3 1 | 2 2 | 26 | | 0.524604 |
| 3 1 | 3 2 | 27 | | -0.203200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8083 %
Double Excitation Contribution : 9.1917 %
||T1||/||T2|| : 3.1432
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 | 25 | | -0.575894 |
| 3 1 | 2 2 | 26 | | 0.714796 |
| 3 1 | 4 2 | 28 | | -0.237865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065829 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075402 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.075822 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.068164 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.087805 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088807 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.082033 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082971 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.073153 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.066394 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.066355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190587
Printed all double excitations greater than 0.060636
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164560 4.477900
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.891682334818460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8230 %
Double Excitation Contribution : 10.1770 %
||T1||/||T2|| : 2.9709
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 | 25 | | 0.748772 |
| 3 1 | 2 2 | 26 | | 0.524604 |
| 3 1 | 3 2 | 27 | | -0.203200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.094709 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097714 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.087127 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091077 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.079171 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.066518 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.068894 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071586 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.069504 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.189550
Printed all double excitations greater than 0.063803
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.276463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521956452 4.1414541777
2 0.2404207472 6.5421813232
3 0.2764675047 7.5230634919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.904046490971035
@@ 3 2 -7.815821389041097
@@ 3 3 -7.779774631511264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714150 |
| 3 1 | 2 2 | 26 | | 0.570431 |
| 3 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671922 |
| 3 1 | 2 2 | 26 | | -0.642916 |
| 3 1 | 3 2 | 27 | | 0.206695 |
| 3 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8972 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0992 %
||T1||/||T2|| : 6.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.360839 |
| 3 1 | 3 2 | 27 | | 0.888497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029002
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= 0.276468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152196 4.141454
2 0.240421 6.542181
3 0.276468 7.523063
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.779774631428440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714150 |
| 3 1 | 2 2 | 26 | | 0.570431 |
| 3 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030519 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671922 |
| 3 1 | 2 2 | 26 | | -0.642916 |
| 3 1 | 3 2 | 27 | | 0.206695 |
| 3 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8972 %
Double Excitation Contribution (+/-): 0.0036 % / 2.0992 %
||T1||/||T2|| : 6.8232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.360839 |
| 3 1 | 3 2 | 27 | | 0.888497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.051985 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050865 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041736 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.044696 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043413 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.033279 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.032104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.029002
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= 0.240421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152195 4.141442
2 0.240420 6.542164
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.815822028630737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714152 |
| 3 1 | 2 2 | 26 | | 0.570429 |
| 3 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7389 %
Double Excitation Contribution (+/-): 0.0043 % / 2.2567 %
||T1||/||T2|| : 6.5747
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 | 25 | | 0.671920 |
| 3 1 | 2 2 | 26 | | -0.642918 |
| 3 1 | 3 2 | 27 | | 0.206696 |
| 3 1 | 4 2 | 28 | | 0.237850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040261 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.044137 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036500 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.044514 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040408 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.037277 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039223 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.033240 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036090 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030074
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152194 4.141412
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.904048041692111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0890 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9042 %
||T1||/||T2|| : 7.1644
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 | 25 | | 0.714152 |
| 3 1 | 2 2 | 26 | | 0.570429 |
| 3 1 | 3 2 | 27 | | -0.314603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.039600 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042052 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036074 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035225 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029088 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030520 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.029980 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030939 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027858 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.560380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2886159388 7.8536391995
2 0.5353472467 14.5675396165
3 0.5596688564 15.2293642820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.767626197419370
@@ 4 2 -7.520894889480823
@@ 4 3 -7.496573279804158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6554 %
Double Excitation Contribution : 9.3446 %
||T1||/||T2|| : 3.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.942852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104238 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0260 %
Double Excitation Contribution : 50.9740 %
||T1||/||T2|| : 0.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.372526 |
| 4 1 | 3 2 | 14 | | 0.579175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193390 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205829 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188014 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205829 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202481 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201106 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188014 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201106 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.140037
Printed all double excitations greater than 0.142792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0145 %
Double Excitation Contribution : 26.9855 %
||T1||/||T2|| : 1.6449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.845340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.154010 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139589 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.138271 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139589 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110212 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.138271 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110212 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104989 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.113128 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112755 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.105207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.170897
Printed all double excitations greater than 0.103895
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= 0.559669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288616 7.853640
2 0.535348 14.567547
3 0.559669 15.229368
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.496573156995644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6554 %
Double Excitation Contribution : 9.3446 %
||T1||/||T2|| : 3.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.942852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104238 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0264 %
Double Excitation Contribution : 50.9736 %
||T1||/||T2|| : 0.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.372532 |
| 4 1 | 3 2 | 14 | | 0.579174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193389 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205828 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188013 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205828 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202480 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201105 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188013 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201105 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.140038
Printed all double excitations greater than 0.142792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0142 %
Double Excitation Contribution : 26.9858 %
||T1||/||T2|| : 1.6449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.845338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.154011 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139590 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.138272 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139590 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110213 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.138272 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110213 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.104990 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.113128 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.112755 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.105207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.170897
Printed all double excitations greater than 0.103896
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= 0.535348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288617 7.853655
2 0.535357 14.567807
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.520885050506268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6554 %
Double Excitation Contribution : 9.3446 %
||T1||/||T2|| : 3.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.942852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113177 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119365 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104239 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113708 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099710 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079669 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066221 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190426
Printed all double excitations greater than 0.061138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.0264 %
Double Excitation Contribution : 50.9736 %
||T1||/||T2|| : 0.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.372532 |
| 4 1 | 3 2 | 14 | | 0.579174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.193389 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.205828 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.188013 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.205828 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202480 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.201105 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.188013 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.201105 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.161007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9027
Printed all single excitations greater than 0.140038
Printed all double excitations greater than 0.142792
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288622 7.853800
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.767620300392641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6606 %
Double Excitation Contribution : 9.3394 %
||T1||/||T2|| : 3.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.942879 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.113113 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.119319 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.104214 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.113679 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099703 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.079645 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | 0.066216 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.084140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190432
Printed all double excitations greater than 0.061121
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.568510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2884633694 7.8494875744
2 0.5497303109 14.9589227020
3 0.5684953267 15.4695447565
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.767778766839485
@@ 4 2 -7.506511825300255
@@ 4 3 -7.487746809504676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.0033 % / 2.3533 %
||T1||/||T2|| : 6.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058440 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5834 %
Double Excitation Contribution (+/-): 0.0047 % / 2.4119 %
||T1||/||T2|| : 6.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.777710 |
| 4 1 | 3 2 | 14 | | -0.589832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6730 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3229 %
||T1||/||T2|| : 6.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.594068 |
| 4 1 | 3 2 | 14 | | 0.785520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036027 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037565 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033590 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035106 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030855 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043966 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045966 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039179 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042886 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037411 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030744 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030509
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= 0.568495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288463 7.849488
2 0.549730 14.958923
3 0.568495 15.469545
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.487746809797588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.0033 % / 2.3533 %
||T1||/||T2|| : 6.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058440 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5834 %
Double Excitation Contribution (+/-): 0.0047 % / 2.4119 %
||T1||/||T2|| : 6.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.777710 |
| 4 1 | 3 2 | 14 | | -0.589832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6730 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3229 %
||T1||/||T2|| : 6.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.594068 |
| 4 1 | 3 2 | 14 | | 0.785520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036027 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.037565 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.033590 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035106 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.030855 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.043966 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045966 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039179 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042886 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037411 |
| 4 1 1 1 | 10 11 1 2 | 10 55 | (-) 3502 | 0.030744 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030509
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= 0.549730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288463 7.849475
2 0.549730 14.958912
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.506512201867877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.0033 % / 2.3533 %
||T1||/||T2|| : 6.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058441 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5834 %
Double Excitation Contribution (+/-): 0.0047 % / 2.4119 %
||T1||/||T2|| : 6.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.777710 |
| 4 1 | 3 2 | 14 | | -0.589832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.046594 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.047667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.043413 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043759 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037702 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.034981 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | 0.036049 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034133 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034049 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031091
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288457 7.849309
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.767785345960101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.0033 % / 2.3533 %
||T1||/||T2|| : 6.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.057917 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061175 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052842 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.058441 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051270 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.041488 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | -0.034028 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.043587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9863931622
Total MP2 energy: -8.0440168897
Total CC2 energy: -8.0441582074
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1372634 | 3.73513 | 30125.839 | 95.49 |
| ^1A1 | 2 | 0.2240870 | 6.09772 | 49181.412 | 95.69 |
| ^1A1 | 3 | 0.2394973 | 6.51705 | 52563.589 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1179374 | 3.20924 | 25884.263 | 99.47 |
| ^3A1 | 2 | 0.2087588 | 5.68062 | 45817.255 | 99.26 |
| ^3A1 | 3 | 0.2307133 | 6.27803 | 50635.723 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1734824 | 4.72070 | 38074.994 | 95.05 |
| ^1B1 | 2 | 0.2508861 | 6.82696 | 55063.134 | 95.31 |
| ^1B1 | 3 | 0.2981395 | 8.11279 | 65434.052 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1588807 | 4.32336 | 34870.283 | 99.37 |
| ^3B1 | 2 | 0.2461086 | 6.69696 | 54014.602 | 98.92 |
| ^3B1 | 3 | 0.2830545 | 7.70231 | 62123.288 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1734824 | 4.72070 | 38074.994 | 95.05 |
| ^1B2 | 2 | 0.2508861 | 6.82696 | 55063.134 | 95.31 |
| ^1B2 | 3 | 0.2981395 | 8.11279 | 65434.052 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1588807 | 4.32336 | 34870.283 | 99.37 |
| ^3B2 | 2 | 0.2461086 | 6.69696 | 54014.602 | 98.92 |
| ^3B2 | 3 | 0.2830545 | 7.70231 | 62123.288 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2958075 | 8.04933 | 64922.250 | 95.31 |
| ^1A2 | 2 | 0.5577843 | 15.17808 | 122419.500 | 94.59 |
| ^1A2 | 3 | 0.5786108 | 15.74480 | 126990.401 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2968843 | 8.07863 | 65158.575 | 99.07 |
| ^3A2 | 2 | 0.5590735 | 15.21316 | 122702.447 | 99.12 |
| ^3A2 | 3 | 0.5771801 | 15.70587 | 126676.388 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9068947848
2 ^1A1 -7.8200712028
3 ^1A1 -7.8046608700
1 ^3A1 -7.9262208265
2 ^3A1 -7.8353994324
3 ^3A1 -7.8134448764
1 ^1B1 -7.8706757674
2 ^1B1 -7.7932721086
3 ^1B1 -7.7460187264
1 ^3B1 -7.8852775085
2 ^3B1 -7.7980495711
3 ^3B1 -7.7611036779
1 ^1B2 -7.8706757674
2 ^1B2 -7.7932721086
3 ^1B2 -7.7460187264
1 ^3B2 -7.8852775085
2 ^3B2 -7.7980495711
3 ^3B2 -7.7611036779
1 ^1A2 -7.7483506703
2 ^1A2 -7.4863739193
3 ^1A2 -7.4655473604
1 ^3A2 -7.7472738941
2 ^3A2 -7.4850847155
3 ^3A2 -7.4669781077
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0441582074
Total CCSD energy: -8.0561164660
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1281659 | 3.48757 | 28129.170 | 90.11 |
| ^1A1 | 2 | 0.2172784 | 5.91245 | 47687.100 | 91.29 |
| ^1A1 | 3 | 0.2334052 | 6.35128 | 51226.519 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1141243 | 3.10548 | 25047.383 | 98.65 |
| ^3A1 | 2 | 0.2046006 | 5.56747 | 44904.650 | 98.26 |
| ^3A1 | 3 | 0.2259672 | 6.14888 | 49594.058 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1646858 | 4.48133 | 36144.362 | 89.97 |
| ^1B1 | 2 | 0.2443579 | 6.64932 | 53630.370 | 90.93 |
| ^1B1 | 3 | 0.2898905 | 7.88832 | 63623.618 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1522355 | 4.14254 | 33411.824 | 98.12 |
| ^3B1 | 2 | 0.2404307 | 6.54245 | 52768.429 | 97.77 |
| ^3B1 | 3 | 0.2764633 | 7.52295 | 60676.682 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1646858 | 4.48133 | 36144.362 | 89.97 |
| ^1B2 | 2 | 0.2443579 | 6.64932 | 53630.370 | 90.93 |
| ^1B2 | 3 | 0.2898905 | 7.88832 | 63623.618 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1522355 | 4.14254 | 33411.824 | 98.12 |
| ^3B2 | 2 | 0.2404307 | 6.54245 | 52768.429 | 97.77 |
| ^3B2 | 3 | 0.2764633 | 7.52295 | 60676.682 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2886223 | 7.85381 | 63345.265 | 90.76 |
| ^1A2 | 2 | 0.5370258 | 14.61322 | 117863.539 | 53.84 |
| ^1A2 | 3 | 0.5603795 | 15.24870 | 122989.084 | 73.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2884472 | 7.84905 | 63306.839 | 97.67 |
| ^3A2 | 2 | 0.5497612 | 14.95976 | 120658.634 | 97.62 |
| ^3A2 | 3 | 0.5685096 | 15.46993 | 124773.434 | 97.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9279505349
2 ^1A1 -7.8388380495
3 ^1A1 -7.8227112707
1 ^3A1 -7.9419921922
2 ^3A1 -7.8515158259
3 ^3A1 -7.8301493077
1 ^1B1 -7.8914306322
2 ^1B1 -7.8117585195
3 ^1B1 -7.7662259315
1 ^3B1 -7.9038809939
2 ^3B1 -7.8156858117
3 ^3B1 -7.7796531605
1 ^1B2 -7.8914306322
2 ^1B2 -7.8117585195
3 ^1B2 -7.7662259315
1 ^3B2 -7.9038809939
2 ^3B2 -7.8156858117
3 ^3B2 -7.7796531605
1 ^1A2 -7.7674942011
2 ^1A2 -7.5190906622
3 ^1A2 -7.4957369615
1 ^3A2 -7.7676692819
2 ^3A2 -7.5063552728
3 ^3A2 -7.4876068626
Total SCF energy: -7.9863931622
Total RSTAR energy: -8.0561164660
Total CC3 energy: -8.0562421362
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1278884 | 3.48002 | 28068.249 | 89.91 |
| ^1A1 | 2 | 0.2172799 | 5.91249 | 47687.435 | 91.21 |
| ^1A1 | 3 | 0.2333567 | 6.34996 | 51215.870 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1140938 | 3.10465 | 25040.693 | 98.63 |
| ^3A1 | 2 | 0.2046339 | 5.56837 | 44911.940 | 98.24 |
| ^3A1 | 3 | 0.2259707 | 6.14898 | 49594.841 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1645598 | 4.47790 | 36116.701 | 89.82 |
| ^1B1 | 2 | 0.2442993 | 6.64772 | 53617.506 | 90.81 |
| ^1B1 | 3 | 0.2898939 | 7.88841 | 63624.349 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1521941 | 4.14141 | 33402.742 | 98.09 |
| ^3B1 | 2 | 0.2404201 | 6.54216 | 52766.114 | 97.74 |
| ^3B1 | 3 | 0.2764675 | 7.52306 | 60677.603 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1645598 | 4.47790 | 36116.701 | 89.82 |
| ^1B2 | 2 | 0.2442993 | 6.64772 | 53617.506 | 90.81 |
| ^1B2 | 3 | 0.2898939 | 7.88841 | 63624.349 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1521941 | 4.14141 | 33402.742 | 98.09 |
| ^3B2 | 2 | 0.2404201 | 6.54216 | 52766.114 | 97.74 |
| ^3B2 | 3 | 0.2764675 | 7.52306 | 60677.603 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2886218 | 7.85380 | 63345.170 | 90.66 |
| ^1A2 | 2 | 0.5353571 | 14.56781 | 117497.298 | 49.03 |
| ^1A2 | 3 | 0.5596690 | 15.22937 | 122833.142 | 73.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2884568 | 7.84931 | 63308.947 | 97.64 |
| ^3A2 | 2 | 0.5497299 | 14.95891 | 120651.774 | 97.58 |
| ^3A2 | 3 | 0.5684953 | 15.46954 | 124770.301 | 97.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9283537818
2 ^1A1 -7.8389621940
3 ^1A1 -7.8228854595
1 ^3A1 -7.9421483414
2 ^3A1 -7.8516082811
3 ^3A1 -7.8302714128
1 ^1B1 -7.8916823348
2 ^1B1 -7.8119428001
3 ^1B1 -7.7663482702
1 ^3B1 -7.9040480417
2 ^3B1 -7.8158220286
3 ^3B1 -7.7797746314
1 ^1B2 -7.8916823348
2 ^1B2 -7.8119428001
3 ^1B2 -7.7663482702
1 ^3B2 -7.9040480417
2 ^3B2 -7.8158220286
3 ^3B2 -7.7797746314
1 ^1A2 -7.7676203004
2 ^1A2 -7.5208850505
3 ^1A2 -7.4965731570
1 ^3A2 -7.7677853460
2 ^3A2 -7.5065122019
3 ^3A2 -7.4877468098
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2088.523 535.138
Date and time (Linux) : Sat Jan 18 07:49:49 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 51 seconds
Total wall time used in DALTON: 8 minutes 56 seconds
Date and time (Linux) : Sat Jan 18 07:49:49 2020
Host name : nazare094.cluster
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