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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 07:26:54 2020
Host name : nazare108
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*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 2.700
*******************************************************************
*********** 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 -0.33913075 Isotope 1
1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.798967 0.000000 1.000000 0.000000
IC 1.798967 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 280927.40 MHz ( 9.370730 cm-1)
@ Nuclear repulsion energy : 1.111111111111 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 1.34347699 3.41477769 11.39047229
Time used in DERHAM is 0.11 seconds
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 2.77 seconds
Total CPU time used in HERMIT: 3.08 seconds
Total wall time used in HERMIT: 0.84 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
-2.488072 -0.581097 -0.167384 -0.067446
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 07:26:55 2020
Host name : nazare108
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
-Implicit frozen core calculation
-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 0.88 seconds
WALL time used in FORMSUP is 0.31 seconds
@ 1 -7.94144419558 7.30D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.957848
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97959055560 1.48D-01 -3.81D-02 2 0 0 0
Virial theorem: -V/T = 1.984764
@ MULPOP Li 0.34; H -0.34;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98243778883 2.39D-02 -2.85D-03 2 0 0 0
Virial theorem: -V/T = 1.989242
@ MULPOP Li 0.24; H -0.24;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98255693046 3.64D-03 -1.19D-04 2 0 0 0
Virial theorem: -V/T = 1.989628
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 5 -7.98256139215 6.61D-04 -4.46D-06 2 0 0 0
Virial theorem: -V/T = 1.989597
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 6 -7.98256158181 1.39D-04 -1.90D-07 2 0 0 0
Virial theorem: -V/T = 1.989597
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 7 -7.98256159363 3.65D-05 -1.18D-08 2 0 0 0
Virial theorem: -V/T = 1.989599
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 8 -7.98256159444 2.81D-06 -8.09D-10 2 0 0 0
Virial theorem: -V/T = 1.989600
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 9 -7.98256159445 3.03D-07 -2.87D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.982561594445 3.03D-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 -2.43122719 -0.31038950 -0.00228713 0.05237379 0.05753150
0.14506605 0.16879261 0.17861661 0.21402036 0.34773271
0.39199815 0.42271850 0.45906894 0.50907102 0.53273310
0.67782961 0.78565261 0.82089488 0.96844908 0.99696234
1.22083030 1.23661525
2 B1 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871
0.49022932 0.49130492 0.65985923 0.98820484 1.03335787
1.24683606 1.28291081 1.35044684 1.46309522 1.51863167
1.97748719 2.41731572 3.25683750 4.34010242 5.00270758
3 B2 0.03023206 0.10171477 0.17596181 0.28281518 0.45854871
0.49022932 0.49130492 0.65985923 0.98820484 1.03335787
1.24683606 1.28291081 1.35044684 1.46309522 1.51863167
1.97748719 2.41731572 3.25683750 4.34010242 5.00270758
4 A2 0.16879261 0.45906894 0.50907102 0.99696234 1.23661525
1.24454527 1.35863898 1.97768674 2.70065351 6.35249104
8.62622489
E(LUMO) : -0.00228713 au (symmetry 1)
- E(HOMO) : -0.31038950 au (symmetry 1)
------------------------------------------
gap : 0.30810237 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.402 0.443
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.982561594445
@ Nuclear repulsion: 1.111111111111
@ Electronic energy: -9.093672705556
@ Final gradient norm: 0.000000303162
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
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 1.0023 -0.0089 -0.0032 0.0605 -0.0023 -0.0474 -0.0000
2 Li :s 0.0106 0.2031 -0.0825 0.0243 0.0903 -0.0981 -0.0000
3 Li :s 0.0113 0.0921 -9.6506 30.2209 -21.1450 -29.3303 -0.0000
4 Li :s -0.0083 0.3880 16.7514 -54.7196 35.6185 50.7817 0.0000
5 Li :s 0.0004 0.0198 -2.4370 5.8897 -3.2643 -3.6452 -0.0000
6 Li :pz -0.0219 0.0790 0.0349 0.0097 -0.0367 -0.0042 -0.0000
7 Li :pz 0.0082 0.1778 -0.1395 -0.5041 -1.2568 0.2497 0.0000
8 Li :pz 0.0004 0.0621 -0.0420 -0.5032 -1.8601 0.8991 0.0000
9 Li :pz -0.0002 0.0046 0.5206 0.7726 1.4502 -0.5614 -0.0000
10 Li :dxx -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 -0.4049
11 Li :dyy -0.0002 -0.0041 0.0308 -0.0300 0.0676 0.2025 0.4049
12 Li :dzz -0.0064 0.0176 -0.0381 -0.2047 -0.2164 -0.1955 0.0000
13 Li :dxx -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 1.8170
14 Li :dyy -0.0037 -0.0204 -0.1314 0.2132 -0.2253 -1.0001 -1.8170
15 Li :dzz -0.0025 -0.0145 0.0322 0.6296 0.2220 1.1751 0.0000
16 Li :dxx 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 -0.9054
17 Li :dyy 0.0011 -0.0358 -1.8084 6.0481 -3.8516 -5.4150 0.9054
18 Li :dzz 0.0001 -0.0239 -1.9222 5.7684 -4.1834 -6.7354 -0.0000
19 Li :fxxz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 -0.0137
20 Li :fyyz -0.0008 -0.0031 0.0089 0.0214 0.0425 -0.0154 0.0137
21 Li :fzzz -0.0039 0.0060 -0.0083 -0.0194 -0.0543 0.0275 0.0000
22 Li :fxxz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 0.0420
23 Li :fyyz -0.0009 -0.0074 0.0272 0.0677 0.1622 -0.1219 -0.0420
24 Li :fzzz -0.0016 -0.0044 0.0145 0.0388 0.0927 -0.0957 -0.0000
25 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 -0.1383
26 Li :g500 0.0006 0.0006 0.0146 -0.0006 0.0324 0.1219 0.0000
27 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 -0.1384
28 Li :g500 0.0003 0.0003 0.0073 -0.0003 0.0162 0.0609 0.1383
29 Li :g500 0.0002 0.0015 -0.0012 -0.0398 -0.0179 -0.0376 0.1384
30 Li :g500 -0.0007 0.0032 -0.0131 -0.0499 -0.0597 -0.0898 0.0000
31 H :s 0.0131 0.7951 0.1212 -0.0541 -0.1169 -0.1591 0.0000
32 H :s -0.0017 -0.0312 -0.0092 -0.0181 -0.0351 0.0755 0.0000
33 H :s 0.0262 -0.1784 0.1728 0.4793 1.0984 -0.6963 -0.0000
34 H :s 0.0010 0.0148 0.2001 0.4392 1.0187 0.8172 0.0000
35 H :pz 0.0009 0.0022 -0.0015 -0.0065 -0.0136 -0.0115 -0.0000
36 H :pz -0.0049 -0.0167 0.0062 0.0285 0.0582 0.0444 0.0000
37 H :pz -0.0108 0.0123 -0.0748 -0.1836 -0.4342 0.1607 0.0000
41 H :dxx -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 0.0001
42 H :dyy -0.0003 0.0023 -0.0000 -0.0039 -0.0053 0.0204 -0.0001
43 H :dzz 0.0010 0.0039 0.0024 0.0051 0.0115 -0.0037 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0678 -0.0727 -0.1122 0.0723 0.0107
2 Li :s 0.3015 -0.0897 -0.1309 0.2990 0.2391
3 Li :s 60.6710 5.4775 -34.2748 -51.3216 -42.6589
4 Li :s -103.3687 -0.8941 53.7978 91.2135 73.1402
5 Li :s 6.7720 -0.3075 -2.4902 -4.5618 -3.4608
6 Li :pz -0.0314 -0.0823 -0.0963 -0.0021 0.0112
7 Li :pz 0.4045 3.0714 0.5172 -1.2603 -0.4003
8 Li :pz 0.5978 4.8488 -1.6166 1.3404 -0.9816
9 Li :pz -0.2382 -1.2616 -0.0244 -0.1544 0.2482
10 Li :dxx 0.0145 -0.1408 0.0325 0.0947 -0.5164
11 Li :dyy 0.0145 -0.1408 0.0325 0.0947 -0.5164
12 Li :dzz -0.1079 0.6805 0.4574 -1.1557 0.5461
13 Li :dxx -0.0649 0.4131 -0.4926 -0.4014 2.3850
14 Li :dyy -0.0649 0.4131 -0.4926 -0.4014 2.3850
15 Li :dzz 1.0365 -1.3623 -0.0262 3.8194 -2.8978
16 Li :dxx 12.1622 -0.0483 -6.6307 -11.0504 -9.5958
17 Li :dyy 12.1622 -0.0483 -6.6307 -11.0504 -9.5958
18 Li :dzz 11.5920 1.9718 -8.6251 -11.0798 -8.5880
19 Li :fxxz -0.0231 -0.0930 -0.1145 0.0817 0.0005
20 Li :fyyz -0.0231 -0.0930 -0.1145 0.0817 0.0005
21 Li :fzzz 0.0406 0.1034 0.2045 -0.1386 -0.0238
22 Li :fxxz -0.1298 -0.3857 -0.5108 0.2932 0.1003
23 Li :fyyz -0.1298 -0.3857 -0.5108 0.2932 0.1003
24 Li :fzzz -0.0842 -0.1508 -0.5064 0.2095 0.1247
25 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868
26 Li :g500 0.0477 -0.0937 0.0107 0.0608 -0.3735
27 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179
28 Li :g500 0.0239 -0.0468 0.0053 0.0304 -0.1868
29 Li :g500 -0.0254 0.0821 0.0209 -0.2889 0.0179
30 Li :g500 -0.0330 0.1873 0.0809 -0.3738 0.2017
31 H :s -0.0297 -0.3808 0.2678 0.1590 -0.1928
32 H :s 0.0407 0.0633 0.2513 -0.1069 -0.0264
33 H :s -0.7775 -2.0845 -4.2530 2.7986 0.1861
34 H :s -0.0085 -6.5223 9.2643 -4.7634 1.1020
35 H :pz -0.0049 0.1085 -0.1932 0.1189 -0.0320
36 H :pz 0.0119 -0.4134 0.7244 -0.4356 0.1028
37 H :pz 0.2401 1.1759 0.6966 -0.5423 -0.2057
41 H :dxx 0.0085 -0.0075 0.0880 -0.0337 -0.0039
42 H :dyy 0.0085 -0.0075 0.0880 -0.0337 -0.0039
43 H :dzz -0.0045 -0.0483 0.0309 -0.0258 0.0208
44 H :fxxz -0.0016 0.0388 -0.0735 0.0469 -0.0125
45 H :fyyz -0.0016 0.0388 -0.0735 0.0469 -0.0125
46 H :fzzz -0.0017 0.0406 -0.0731 0.0461 -0.0120
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294
2 Li :px 0.1773 -0.2923 0.0392 -1.6637 0.1374 -0.0000 0.1597
3 Li :px -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181
4 Li :px 1.2305 -1.3267 -0.1098 -0.9743 0.0412 0.0000 -0.0120
5 Li :dxz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137
6 Li :dxz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470
7 Li :dxz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189
8 Li :fxxx -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637
9 Li :fxyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637
10 Li :fxzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039
11 Li :fxxx 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006
12 Li :fxyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006
13 Li :fxzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614
14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496
15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496
16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380
17 H :px -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224
18 H :px 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590
19 H :px -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198
21 H :dxz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333
22 H :fxxx -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847
23 H :fxyy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847
24 H :fxzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820
Orbital 8 9 10
1 Li :px 0.3364 0.0171 -0.0561
2 Li :px -0.1867 -0.4130 -1.1028
3 Li :px 2.3552 0.1396 0.0766
4 Li :px -0.6368 -0.0292 -0.0153
5 Li :dxz -0.1184 2.8147 -1.3351
6 Li :dxz 0.2466 -11.1507 3.8027
7 Li :dxz -0.0138 1.3335 -0.5935
8 Li :fxxx 0.1715 0.0057 -0.0078
9 Li :fxyy 0.1715 0.0057 -0.0078
10 Li :fxzz 0.1941 -0.1047 0.0109
11 Li :fxxx -0.4769 0.0367 0.1552
12 Li :fxyy -0.4769 0.0367 0.1552
13 Li :fxzz -0.5221 -0.2820 -0.5344
14 Li :g500 -0.0338 0.9608 -0.4935
15 Li :g500 -0.0338 0.9608 -0.4935
16 Li :g500 -0.0320 0.9791 -0.4745
17 H :px 0.0545 0.5722 0.9512
18 H :px -0.2008 -2.0975 -3.5287
19 H :px 0.0986 1.5945 2.8741
21 H :dxz 0.0171 -0.0137 -0.0323
22 H :fxxx 0.0202 0.2095 0.3525
23 H :fxyy 0.0202 0.2095 0.3525
24 H :fxzz 0.0202 0.2158 0.3514
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0188 0.0691 0.0248 -0.1014 0.0216 -0.0000 0.0294
2 Li :py 0.1773 -0.2923 0.0392 -1.6637 0.1374 0.0000 0.1597
3 Li :py -0.4768 2.1268 0.2815 2.8209 -0.1436 -0.0000 0.0181
4 Li :py 1.2305 -1.3267 -0.1098 -0.9743 0.0412 -0.0000 -0.0120
5 Li :dyz -0.0872 -0.1034 0.8071 -0.0852 -1.5633 0.0000 -1.0137
6 Li :dyz 0.3826 0.4431 -3.6285 0.4961 7.1821 -0.0000 4.8470
7 Li :dyz -0.1886 -0.3198 1.7642 -0.0685 -1.5759 0.0000 -0.9189
8 Li :fxxy -0.0088 0.0294 -0.0039 0.0745 -0.0377 -0.2454 0.0637
9 Li :fyyy -0.0088 0.0294 -0.0039 0.0745 -0.0377 0.0818 0.0637
10 Li :fyzz -0.0110 0.0285 0.0267 0.0927 0.1106 -0.0000 -0.2039
11 Li :fxxy 0.0225 -0.0665 0.0135 -0.1922 0.1222 0.7887 -0.2006
12 Li :fyyy 0.0225 -0.0665 0.0135 -0.1922 0.1222 -0.2629 -0.2006
13 Li :fyzz 0.0273 -0.0584 -0.0882 -0.2383 -0.5019 0.0000 0.7614
14 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 -0.0200 -0.3496
15 Li :g500 -0.0297 -0.0348 0.2756 -0.0332 -0.5481 0.0067 -0.3496
16 Li :g500 -0.0298 -0.0340 0.2731 -0.0333 -0.5548 0.0000 -0.3380
17 H :py -0.0041 0.0046 0.0331 0.0204 0.0837 0.0000 -0.2224
18 H :py 0.0177 -0.0116 -0.1148 -0.0843 -0.3042 -0.0000 0.8590
19 H :py -0.0011 0.0117 0.0776 0.0228 0.2522 0.0000 -0.5198
21 H :dyz -0.0020 0.0017 0.0063 0.0122 0.0137 -0.0000 -0.0333
22 H :fxxy -0.0016 0.0015 0.0117 0.0081 0.0317 0.0004 -0.0847
23 H :fyyy -0.0016 0.0015 0.0117 0.0081 0.0317 -0.0001 -0.0847
24 H :fyzz -0.0017 0.0014 0.0126 0.0076 0.0266 0.0000 -0.0820
Orbital 8 9 10
1 Li :py 0.3364 0.0171 -0.0561
2 Li :py -0.1867 -0.4130 -1.1028
3 Li :py 2.3552 0.1396 0.0766
4 Li :py -0.6368 -0.0292 -0.0153
5 Li :dyz -0.1184 2.8147 -1.3351
6 Li :dyz 0.2466 -11.1507 3.8027
7 Li :dyz -0.0138 1.3335 -0.5935
8 Li :fxxy 0.1715 0.0057 -0.0078
9 Li :fyyy 0.1715 0.0057 -0.0078
10 Li :fyzz 0.1941 -0.1047 0.0109
11 Li :fxxy -0.4769 0.0367 0.1552
12 Li :fyyy -0.4769 0.0367 0.1552
13 Li :fyzz -0.5221 -0.2820 -0.5344
14 Li :g500 -0.0338 0.9608 -0.4935
15 Li :g500 -0.0338 0.9608 -0.4935
16 Li :g500 -0.0320 0.9791 -0.4745
17 H :py 0.0545 0.5722 0.9512
18 H :py -0.2008 -2.0975 -3.5287
19 H :py 0.0986 1.5945 2.8741
21 H :dyz 0.0171 -0.0137 -0.0323
22 H :fxxy 0.0202 0.2095 0.3525
23 H :fyyy 0.0202 0.2095 0.3525
24 H :fyzz 0.0202 0.2158 0.3514
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8099 -1.6841 -0.8210 3.0899 -0.0775 0.0000 0.2425
2 Li :dxy 3.6340 7.7885 3.8591 -11.5055 0.3252 -0.0000 -0.8745
3 Li :dxy -1.8108 -1.6550 -0.7513 1.4415 -0.0389 0.0000 0.0920
4 Li :fxyz -0.0274 0.1604 -0.3710 -0.1441 -0.3341 0.0000 1.5596
5 Li :fxyz 0.0840 -0.5939 1.1404 0.0827 0.2773 -0.0000 -0.9901
6 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 0.2887 0.0603
7 Li :g500 -0.2767 -0.5879 -0.2844 1.0738 -0.1397 -0.2887 0.0603
8 Li :g500 -0.2767 -0.5766 -0.3179 1.0825 0.6348 0.0000 0.2407
9 H :dxy -0.0001 -0.0005 0.0005 0.0011 0.0155 0.0000 0.0042
10 H :dxy 0.0001 0.0016 0.0075 -0.0044 -0.1011 -0.0000 -0.0230
11 H :fxyz -0.0004 0.0026 -0.0060 -0.0008 0.0173 -0.0000 0.0170
Orbital 8 9 10
1 Li :dxy -0.8212 -0.1884 0.1256
2 Li :dxy 9.9147 0.3732 -0.0412
3 Li :dxy -0.9573 -0.0227 0.0086
4 Li :fxyz -0.0026 -0.5153 0.2453
5 Li :fxyz -0.0067 0.0712 -0.1425
6 Li :g500 -1.0947 -0.0014 -0.0111
7 Li :g500 -1.0947 -0.0014 -0.0111
8 Li :g500 -1.1024 -0.3841 0.0639
9 H :dxy -0.0027 -0.1577 -0.0654
10 H :dxy 0.0237 1.3470 -0.0947
11 H :fxyz -0.0011 0.0086 1.0155
Total CPU time used in SIRIUS : 1.50 seconds
Total wall time used in SIRIUS : 0.47 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4312
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0119634692334447
Iter. 1: Coupled cluster CC2 energy : -8.0119602105039434
Iter. 2: Coupled cluster CC2 energy : -8.0120376355935399
Iter. 3: Coupled cluster CC2 energy : -8.0120414147927352
Iter. 4: Coupled cluster CC2 energy : -8.0120399024736404
Iter. 5: Coupled cluster CC2 energy : -8.0120402164681988
Iter. 6: Coupled cluster CC2 energy : -8.0120403064116203
Iter. 7: Coupled cluster CC2 energy : -8.0120402924632508
Iter. 8: Coupled cluster CC2 energy : -8.0120402938742892
CC2 energy converged to within 0.10D-07 is -8.012040293874
Final 2-norm of the CC vector function: 2.29457019D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total MP2 energy: -8.0119634692
Total CC2 energy: -8.0120402939
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512980179 4.1170284953
2 0.2349574689 6.3935179592
3 0.2520425183 6.8584258035
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.860742275971937
@@ 1 2 -7.777082824975233
@@ 1 3 -7.759997775546182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0073 %
Double Excitation Contribution : 3.9927 %
||T1||/||T2|| : 4.9036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.849621 |
| 1 1 | 3 1 | 3 | | -0.406023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.074237 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.103530 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.058670 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.065175 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044737 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.041400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7202 %
Double Excitation Contribution : 4.2798 %
||T1||/||T2|| : 4.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.202140 |
| 1 1 | 2 1 | 2 | | 0.918085 |
| 1 1 | 6 1 | 6 | | -0.206624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083561 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081155 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.066218 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.087822 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060394 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.041548 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.041769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.041375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1971 %
Double Excitation Contribution : 3.8029 %
||T1||/||T2|| : 5.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.439811 |
| 1 1 | 3 1 | 3 | | 0.842353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049076 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.040316 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074061 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.064451 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.078956 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.049837 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.040019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039002
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1331422405 3.6229846604
2 0.2191503433 5.9633841900
3 0.2461350324 6.6976749342
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.878898053391160
@@ 1 2 -7.792889950619854
@@ 1 3 -7.765905261471745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4919 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5081 %
||T1||/||T2|| : 13.9927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.806874 |
| 1 1 | 3 1 | 3 | | -0.485440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015271 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.015397 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025358 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026421 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021336 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019374 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015781 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.018896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2815 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7185 %
||T1||/||T2|| : 11.7551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.838469 |
| 1 1 | 3 1 | 3 | | 0.255409 |
| 1 1 | 4 1 | 4 | | 0.229846 |
| 1 1 | 7 1 | 7 | | 0.291508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034071 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026808 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026277 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032659 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.026882 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.019270 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.019407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8909 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1091 %
||T1||/||T2|| : 9.4424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.557687 |
| 1 1 | 2 1 | 2 | | -0.322195 |
| 1 1 | 3 1 | 3 | | 0.672044 |
| 1 1 | 6 1 | 6 | | 0.271179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059321 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029214 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.032547 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026506 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.024227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021063
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866628264 5.0793538870
2 0.2643050714 7.1921068455
3 0.3106187970 8.4523674272
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.825377467470222
@@ 2 2 -7.747735222509570
@@ 2 3 -7.701421496903868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4585 %
Double Excitation Contribution : 4.5415 %
||T1||/||T2|| : 4.5847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.772939 |
| 2 1 | 2 1 | 2 | | 0.544852 |
| 2 1 | 3 1 | 3 | | 0.197465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.072353 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.069365 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.063815 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064198 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047211 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051604 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048367 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5680 %
Double Excitation Contribution : 4.4320 %
||T1||/||T2|| : 4.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.585267 |
| 2 1 | 2 1 | 2 | | 0.737599 |
| 2 1 | 4 1 | 4 | | -0.245380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056895 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052265 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.047776 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059888 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042140 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.062386 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066541 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055450 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059506 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9652 %
Double Excitation Contribution : 4.0348 %
||T1||/||T2|| : 4.8769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.063846 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.068953 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066132 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088908 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059364 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.046607 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.048247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040174
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685904622 4.5875798423
2 0.2575042079 7.0070459365
3 0.2980803589 8.1111791713
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843449831628004
@@ 2 2 -7.754536085987819
@@ 2 3 -7.713959934981491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5635 %
||T1||/||T2|| : 13.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.684359 |
| 2 1 | 2 1 | 2 | | 0.595586 |
| 2 1 | 3 1 | 3 | | 0.326448 |
| 2 1 | 4 1 | 4 | | -0.209524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.022594 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.023638 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020734 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025191 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018521 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015199 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.015608 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9695 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0305 %
||T1||/||T2|| : 9.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.713708 |
| 2 1 | 2 1 | 2 | | -0.590793 |
| 2 1 | 3 1 | 3 | | -0.230200 |
| 2 1 | 4 1 | 4 | | 0.247795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033853 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035708 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030197 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036512 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026587 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.023499 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.020994 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8228 %
||T1||/||T2|| : 10.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.414487 |
| 2 1 | 3 1 | 3 | | 0.876570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.018711 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018751 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021669 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.032633 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.031804 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026316 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028551 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.024995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1866628264 5.0793538870
2 0.2643050714 7.1921068455
3 0.3106187970 8.4523674272
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.825377467470218
@@ 3 2 -7.747735222509567
@@ 3 3 -7.701421496903861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4585 %
Double Excitation Contribution : 4.5415 %
||T1||/||T2|| : 4.5847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.772939 |
| 3 1 | 2 1 | 2 | | 0.544852 |
| 3 1 | 3 1 | 3 | | 0.197465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.072353 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.069365 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.063815 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064198 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047211 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.051604 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.048367 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5680 %
Double Excitation Contribution : 4.4320 %
||T1||/||T2|| : 4.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.585267 |
| 3 1 | 2 1 | 2 | | 0.737599 |
| 3 1 | 4 1 | 4 | | -0.245380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056895 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.052265 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.047776 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.059888 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.042140 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.062386 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.066541 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.055450 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059506 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9652 %
Double Excitation Contribution : 4.0348 %
||T1||/||T2|| : 4.8769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.063846 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.068953 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066132 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088908 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059364 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.046607 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.048247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040174
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685904622 4.5875798423
2 0.2575042079 7.0070459365
3 0.2980803589 8.1111791713
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843449831628005
@@ 3 2 -7.754536085987819
@@ 3 3 -7.713959934981487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5635 %
||T1||/||T2|| : 13.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.684359 |
| 3 1 | 2 1 | 2 | | 0.595586 |
| 3 1 | 3 1 | 3 | | 0.326448 |
| 3 1 | 4 1 | 4 | | -0.209524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.022594 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.023638 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.020734 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.025191 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018521 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.015199 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.015608 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9695 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0305 %
||T1||/||T2|| : 9.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.713708 |
| 3 1 | 2 1 | 2 | | -0.590793 |
| 3 1 | 3 1 | 3 | | -0.230200 |
| 3 1 | 4 1 | 4 | | 0.247795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033853 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035708 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.030197 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036512 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026587 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.023499 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.020994 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8228 %
||T1||/||T2|| : 10.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.414487 |
| 3 1 | 3 1 | 3 | | 0.876570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.018711 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.018751 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021669 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.032633 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.031804 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026316 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028551 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.024995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083261758 8.3899820317
2 0.5698538674 15.5065125293
3 0.5912048544 16.0875024409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.703714118075167
@@ 4 2 -7.442186426474586
@@ 4 3 -7.420835439436091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5886 %
Double Excitation Contribution : 4.4114 %
||T1||/||T2|| : 4.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.082710 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.081391 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.078041 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078507 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.059098 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043297 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.043695 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.044986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0140 %
Double Excitation Contribution : 4.9860 %
||T1||/||T2|| : 4.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.792924 |
| 4 1 | 3 1 | 3 | | 0.545262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.046678 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.063966 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.064535 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.057752 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194950
Printed all double excitations greater than 0.044659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5694 %
Double Excitation Contribution : 4.4306 %
||T1||/||T2|| : 4.6444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.559956 |
| 4 1 | 3 1 | 3 | | -0.797424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.046210 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.051628 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.050268 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.043431 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.049302 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.051117 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.050989 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059329 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.042379 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | 679 | 0.042126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195519
Printed all double excitations greater than 0.042098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
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 0.3092182110 8.4142555449
2 0.5699701444 15.5096765865
3 0.5899293105 16.0527931245
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.702822082850830
@@ 4 2 -7.442070149509988
@@ 4 3 -7.422110983382177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8792 %
||T1||/||T2|| : 10.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984536 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.036894 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.037597 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033300 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038839 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028377 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022340 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.021379 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.023225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2105 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7895 %
||T1||/||T2|| : 11.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.730209 |
| 4 1 | 3 1 | 3 | | -0.657651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.026601 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026504 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024532 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025205 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018359 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.017811 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018172 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.019643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1893 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8107 %
||T1||/||T2|| : 11.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.665870 |
| 4 1 | 3 1 | 3 | | 0.736505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.026554 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.026547 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.023928 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025304 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018304 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.023158 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.023555 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.020252 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.022993 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018008
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0120402938742892
Iter. 1: Coupled cluster CCSD energy : -8.0167922538174032
Iter. 2: Coupled cluster CCSD energy : -8.0193884895158192
Iter. 3: Coupled cluster CCSD energy : -8.0194565886478433
Iter. 4: Coupled cluster CCSD energy : -8.0194843674688663
Iter. 5: Coupled cluster CCSD energy : -8.0194934370531765
Iter. 6: Coupled cluster CCSD energy : -8.0194932013204312
Iter. 7: Coupled cluster CCSD energy : -8.0194928779840478
Iter. 8: Coupled cluster CCSD energy : -8.0194940778372636
Iter. 9: Coupled cluster CCSD energy : -8.0194940668011352
Iter. 10: Coupled cluster CCSD energy : -8.0194940510240453
Iter. 11: Coupled cluster CCSD energy : -8.0194940534178247
CCSD energy converged to within 0.10D-07 is -8.019494053418
Final 2-norm of the CC vector function: 1.00918834D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0120402939
Total CCSD energy: -8.0194940534
+--------------------------------------------+
! 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: 1700
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 0.1422872153 3.8718320829
2 0.2278447157 6.1999700997
3 0.2460493751 6.6953440806
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877206838146394
@@ 1 2 -7.791649337695596
@@ 1 3 -7.773444678313660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.821443 |
| 1 1 | 3 1 | 3 | | -0.405707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3616 %
Double Excitation Contribution : 8.6384 %
||T1||/||T2|| : 3.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.895851 |
| 1 1 | 6 1 | 6 | | -0.203151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4829 %
Double Excitation Contribution : 7.5171 %
||T1||/||T2|| : 3.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.458380 |
| 1 1 | 3 1 | 3 | | 0.809204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192336
Printed all double excitations greater than 0.054835
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1295033994 3.5239667586
2 0.2146688534 5.8414366483
3 0.2411223586 6.5612731406
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889990653981779
@@ 1 2 -7.804825199999900
@@ 1 3 -7.778371694848924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2663 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.811913 |
| 1 1 | 3 1 | 3 | | -0.477580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6487 %
||T1||/||T2|| : 7.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.847912 |
| 1 1 | 3 1 | 3 | | 0.252940 |
| 1 1 | 4 1 | 4 | | 0.225442 |
| 1 1 | 7 1 | 7 | | 0.281690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0817 %
||T1||/||T2|| : 6.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.551435 |
| 1 1 | 2 1 | 2 | | -0.278259 |
| 1 1 | 3 1 | 3 | | 0.689480 |
| 1 1 | 6 1 | 6 | | 0.266870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1779737664 4.8429125376
2 0.2578136099 7.0154651941
3 0.3022439121 8.2244752163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841520286987016
@@ 2 2 -7.761680443497044
@@ 2 3 -7.717250141353109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741383 |
| 2 1 | 2 1 | 2 | | 0.541792 |
| 2 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.592034 |
| 2 1 | 2 1 | 2 | | 0.704320 |
| 2 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1627652577 4.4290679624
2 0.2521295426 6.8607938531
3 0.2910933198 7.9210521663
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856728795752837
@@ 2 2 -7.767364510864634
@@ 2 3 -7.728400733608650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.685303 |
| 2 1 | 2 1 | 2 | | 0.594542 |
| 2 1 | 3 1 | 3 | | 0.315583 |
| 2 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.703611 |
| 2 1 | 2 1 | 2 | | -0.599172 |
| 2 1 | 3 1 | 3 | | -0.213192 |
| 2 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383971 |
| 2 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1779737664 4.8429125376
2 0.2578136099 7.0154651941
3 0.3022439121 8.2244752163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841520286987016
@@ 3 2 -7.761680443497045
@@ 3 3 -7.717250141353110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741383 |
| 3 1 | 2 1 | 2 | | 0.541792 |
| 3 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.592034 |
| 3 1 | 2 1 | 2 | | 0.704320 |
| 3 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1627652577 4.4290679624
2 0.2521295426 6.8607938531
3 0.2910933198 7.9210521663
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856728795752837
@@ 3 2 -7.767364510864637
@@ 3 3 -7.728400733608649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.685303 |
| 3 1 | 2 1 | 2 | | 0.594542 |
| 3 1 | 3 1 | 3 | | 0.315583 |
| 3 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.703611 |
| 3 1 | 2 1 | 2 | | -0.599172 |
| 3 1 | 3 1 | 3 | | -0.213192 |
| 3 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383971 |
| 3 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.3010474995 8.1919191733
2 0.5495183969 14.9531562285
3 0.5765477164 15.6886614250
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718446553956738
@@ 4 2 -7.469975656516490
@@ 4 3 -7.442946337066956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9173 %
Double Excitation Contribution : 36.0827 %
||T1||/||T2|| : 1.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.473389 |
| 4 1 | 3 1 | 3 | | 0.625424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.159897
Printed all double excitations greater than 0.120138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1683 %
Double Excitation Contribution : 19.8317 %
||T1||/||T2|| : 2.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.822045 |
| 4 1 | 3 1 | 3 | | -0.349239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.179074
Printed all double excitations greater than 0.089066
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.3008929215 8.1877128942
2 0.5613840655 15.2760374960
3 0.5810850603 15.8121288336
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718601131873003
@@ 4 2 -7.458109987905152
@@ 4 3 -7.438408993151581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1502 %
||T1||/||T2|| : 6.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1010 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.744872 |
| 4 1 | 3 1 | 3 | | -0.630210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8489 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1511 %
||T1||/||T2|| : 6.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.636510 |
| 4 1 | 3 1 | 3 | | 0.752956 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029333
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0194940534178247
Iter. 1: Coupled cluster CC3 energy : -8.0194940592435913
CC3 energy converged to within 0.10D-07 is -8.019494059244
Final 2-norm of the CC vector function: 3.11972030D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0194940534
Total CC3 energy: -8.0194940592
+--------------------------------------------+
! 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: 1700
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= 0.246049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422872258 3.8718323694
2 0.2278447119 6.1999699958
3 0.2460493806 6.6953442288
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.877206833442304
@@ 1 2 -7.791649347341624
@@ 1 3 -7.773444678693294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.821443 |
| 1 1 | 3 1 | 3 | | -0.405707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3616 %
Double Excitation Contribution : 8.6384 %
||T1||/||T2|| : 3.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.895851 |
| 1 1 | 6 1 | 6 | | -0.203151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4829 %
Double Excitation Contribution : 7.5171 %
||T1||/||T2|| : 3.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.458380 |
| 1 1 | 3 1 | 3 | | 0.809204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192336
Printed all double excitations greater than 0.054835
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= 0.246049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142287 3.871832
2 0.227845 6.199970
3 0.246049 6.695344
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 -7.773444678693040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.821443 |
| 1 1 | 3 1 | 3 | | -0.405707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3616 %
Double Excitation Contribution : 8.6384 %
||T1||/||T2|| : 3.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.895851 |
| 1 1 | 6 1 | 6 | | -0.203151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4829 %
Double Excitation Contribution : 7.5171 %
||T1||/||T2|| : 3.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.458380 |
| 1 1 | 3 1 | 3 | | 0.809204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.090857 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084585 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.115257 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.071535 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.070413 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.064302 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | -0.066877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192336
Printed all double excitations greater than 0.054835
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= 0.227845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142287 3.871832
2 0.227845 6.199970
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 -7.791649347341404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.821443 |
| 1 1 | 3 1 | 3 | | -0.405707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3616 %
Double Excitation Contribution : 8.6384 %
||T1||/||T2|| : 3.2521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.895851 |
| 1 1 | 6 1 | 6 | | -0.203151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.099910 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.105829 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.090418 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123318 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089179 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.065543 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.074253 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | -0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058782
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142287 3.871832
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.877206833442314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0578 %
Double Excitation Contribution : 8.9422 %
||T1||/||T2|| : 3.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.821443 |
| 1 1 | 3 1 | 3 | | -0.405707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.086853 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.135592 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.087567 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103714 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.067139 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.074924 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.062831 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | -0.068744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.241122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295033914 3.5239665408
2 0.2146688625 5.8414368946
3 0.2411223602 6.5612731860
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889990667808585
@@ 1 2 -7.804825196773771
@@ 1 3 -7.778371699006386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2663 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.811913 |
| 1 1 | 3 1 | 3 | | -0.477580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6487 %
||T1||/||T2|| : 7.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.847912 |
| 1 1 | 3 1 | 3 | | 0.252940 |
| 1 1 | 4 1 | 4 | | 0.225442 |
| 1 1 | 7 1 | 7 | | 0.281690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0817 %
||T1||/||T2|| : 6.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.551435 |
| 1 1 | 2 1 | 2 | | -0.278259 |
| 1 1 | 3 1 | 3 | | 0.689480 |
| 1 1 | 6 1 | 6 | | 0.266870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028856
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= 0.241122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129503 3.523967
2 0.214669 5.841437
3 0.241122 6.561273
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 -7.778371699006388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2663 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.811913 |
| 1 1 | 3 1 | 3 | | -0.477580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6487 %
||T1||/||T2|| : 7.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.847912 |
| 1 1 | 3 1 | 3 | | 0.252940 |
| 1 1 | 4 1 | 4 | | 0.225442 |
| 1 1 | 7 1 | 7 | | 0.281690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0817 %
||T1||/||T2|| : 6.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.551435 |
| 1 1 | 2 1 | 2 | | -0.278259 |
| 1 1 | 3 1 | 3 | | 0.689480 |
| 1 1 | 6 1 | 6 | | 0.266870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.068014 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034640 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.044731 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035178 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030197 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | (-) 108 | -0.028978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028856
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= 0.214669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129503 3.523967
2 0.214669 5.841437
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 -7.804825196773781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2663 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.811913 |
| 1 1 | 3 1 | 3 | | -0.477580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6487 %
||T1||/||T2|| : 7.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.847912 |
| 1 1 | 3 1 | 3 | | 0.252940 |
| 1 1 | 4 1 | 4 | | 0.225442 |
| 1 1 | 7 1 | 7 | | 0.281690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044732 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.041198 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036429 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049380 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.039067 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030181 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.034337 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129503 3.523967
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.889990667808584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2663 %
||T1||/||T2|| : 8.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.811913 |
| 1 1 | 3 1 | 3 | | -0.477580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034773 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041535 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033175 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030519 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028432 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.034094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.302244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1779737675 4.8429125654
2 0.2578136106 7.0154652126
3 0.3022439118 8.2244752097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.841520291791117
@@ 2 2 -7.761680448644350
@@ 2 3 -7.717250147423254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741383 |
| 2 1 | 2 1 | 2 | | 0.541792 |
| 2 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.592034 |
| 2 1 | 2 1 | 2 | | 0.704320 |
| 2 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
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= 0.302244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
2 0.257814 7.015465
3 0.302244 8.224475
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 -7.717250147423255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741383 |
| 2 1 | 2 1 | 2 | | 0.541792 |
| 2 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.592034 |
| 2 1 | 2 1 | 2 | | 0.704320 |
| 2 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
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= 0.257814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
2 0.257814 7.015465
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.761680448644350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741383 |
| 2 1 | 2 1 | 2 | | 0.541792 |
| 2 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.592034 |
| 2 1 | 2 1 | 2 | | 0.704320 |
| 2 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.841520291791117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741383 |
| 2 1 | 2 1 | 2 | | 0.541792 |
| 2 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.291093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627652603 4.4290680348
2 0.2521295447 6.8607939102
3 0.2910933235 7.9210522673
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856728798916675
@@ 2 2 -7.767364514593404
@@ 2 3 -7.728400735723650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.685303 |
| 2 1 | 2 1 | 2 | | 0.594542 |
| 2 1 | 3 1 | 3 | | 0.315583 |
| 2 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.703611 |
| 2 1 | 2 1 | 2 | | -0.599172 |
| 2 1 | 3 1 | 3 | | -0.213192 |
| 2 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383971 |
| 2 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
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= 0.291093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
2 0.252130 6.860794
3 0.291093 7.921052
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 -7.728400735723650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.685303 |
| 2 1 | 2 1 | 2 | | 0.594542 |
| 2 1 | 3 1 | 3 | | 0.315583 |
| 2 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.703611 |
| 2 1 | 2 1 | 2 | | -0.599172 |
| 2 1 | 3 1 | 3 | | -0.213192 |
| 2 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383971 |
| 2 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
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= 0.252130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
2 0.252130 6.860794
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.767364514593404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.685303 |
| 2 1 | 2 1 | 2 | | 0.594542 |
| 2 1 | 3 1 | 3 | | 0.315583 |
| 2 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.703611 |
| 2 1 | 2 1 | 2 | | -0.599172 |
| 2 1 | 3 1 | 3 | | -0.213192 |
| 2 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.856728798916675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.685303 |
| 2 1 | 2 1 | 2 | | 0.594542 |
| 2 1 | 3 1 | 3 | | 0.315583 |
| 2 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.302244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1779737675 4.8429125654
2 0.2578136106 7.0154652126
3 0.3022439118 8.2244752097
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.841520291791117
@@ 3 2 -7.761680448644347
@@ 3 3 -7.717250147423238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741383 |
| 3 1 | 2 1 | 2 | | 0.541792 |
| 3 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.592034 |
| 3 1 | 2 1 | 2 | | 0.704320 |
| 3 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
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= 0.302244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
2 0.257814 7.015465
3 0.302244 8.224475
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 -7.717250147423239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741383 |
| 3 1 | 2 1 | 2 | | 0.541792 |
| 3 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.592034 |
| 3 1 | 2 1 | 2 | | 0.704320 |
| 3 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3930 %
Double Excitation Contribution : 8.6070 %
||T1||/||T2|| : 3.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.090311 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.101833 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.093185 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129477 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.089957 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067208 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.080707 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.082334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058675
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= 0.257814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
2 0.257814 7.015465
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.761680448644346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741383 |
| 3 1 | 2 1 | 2 | | 0.541792 |
| 3 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5277 %
Double Excitation Contribution : 8.4723 %
||T1||/||T2|| : 3.2868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.592034 |
| 3 1 | 2 1 | 2 | | 0.704320 |
| 3 1 | 4 1 | 4 | | -0.243862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060516 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.065253 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081067 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.061170 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076128 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.082921 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.073220 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085884 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.060698 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063576 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | -0.062312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177974 4.842913
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.841520291791116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7528 %
Double Excitation Contribution : 9.2472 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741383 |
| 3 1 | 2 1 | 2 | | 0.541792 |
| 3 1 | 3 1 | 3 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.082679 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.087489 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.078819 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094605 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.067137 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.063195 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | -0.065795 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.065371 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067205 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062555 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.065384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.190529
Printed all double excitations greater than 0.060818
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.291093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627652603 4.4290680348
2 0.2521295447 6.8607939102
3 0.2910933235 7.9210522673
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856728798916674
@@ 3 2 -7.767364514593400
@@ 3 3 -7.728400735723638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.685303 |
| 3 1 | 2 1 | 2 | | 0.594542 |
| 3 1 | 3 1 | 3 | | 0.315583 |
| 3 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.703611 |
| 3 1 | 2 1 | 2 | | -0.599172 |
| 3 1 | 3 1 | 3 | | -0.213192 |
| 3 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383971 |
| 3 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
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= 0.291093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
2 0.252130 6.860794
3 0.291093 7.921052
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 -7.728400735723638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.685303 |
| 3 1 | 2 1 | 2 | | 0.594542 |
| 3 1 | 3 1 | 3 | | 0.315583 |
| 3 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.703611 |
| 3 1 | 2 1 | 2 | | -0.599172 |
| 3 1 | 3 1 | 3 | | -0.213192 |
| 3 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9830 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383971 |
| 3 1 | 3 1 | 3 | | 0.883439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029157 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.046289 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.047901 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.039338 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049003 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038733 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032095 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.032138 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | 0.033269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
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= 0.252130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
2 0.252130 6.860794
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.767364514593400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.685303 |
| 3 1 | 2 1 | 2 | | 0.594542 |
| 3 1 | 3 1 | 3 | | 0.315583 |
| 3 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0550 %
||T1||/||T2|| : 6.9037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.703611 |
| 3 1 | 2 1 | 2 | | -0.599172 |
| 3 1 | 3 1 | 3 | | -0.213192 |
| 3 1 | 4 1 | 4 | | 0.253715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.037507 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.041672 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036175 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.048741 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036378 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.031367 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.031578 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.030279 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.030979 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.034500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162765 4.429068
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.856728798916675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3529 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6471 %
||T1||/||T2|| : 7.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.685303 |
| 3 1 | 2 1 | 2 | | 0.594542 |
| 3 1 | 3 1 | 3 | | 0.315583 |
| 3 1 | 4 1 | 4 | | -0.206156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033073 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.035817 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.031606 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.040302 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029103 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.026257 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | 0.028098 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.026467 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028569 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025668
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.576548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010475000 8.1919191870
2 0.5495183994 14.9531562954
3 0.5765477177 15.6886614626
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718446559278076
@@ 4 2 -7.469975659885796
@@ 4 3 -7.442946341509376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9173 %
Double Excitation Contribution : 36.0827 %
||T1||/||T2|| : 1.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.473389 |
| 4 1 | 3 1 | 3 | | 0.625424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.159897
Printed all double excitations greater than 0.120138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1683 %
Double Excitation Contribution : 19.8317 %
||T1||/||T2|| : 2.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.822045 |
| 4 1 | 3 1 | 3 | | -0.349239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.179074
Printed all double excitations greater than 0.089066
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= 0.576548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301047 8.191919
2 0.549518 14.953156
3 0.576548 15.688661
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 -7.442946341509376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9173 %
Double Excitation Contribution : 36.0827 %
||T1||/||T2|| : 1.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.473389 |
| 4 1 | 3 1 | 3 | | 0.625424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.159897
Printed all double excitations greater than 0.120138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1683 %
Double Excitation Contribution : 19.8317 %
||T1||/||T2|| : 2.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.822045 |
| 4 1 | 3 1 | 3 | | -0.349239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098877 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.104107 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.099958 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.104108 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.089198 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.098965 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.099958 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.098965 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.097960 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.096026 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.100958 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.091797 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.103485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.179074
Printed all double excitations greater than 0.089066
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= 0.549518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301047 8.191919
2 0.549518 14.953156
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.469975659885799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9173 %
Double Excitation Contribution : 36.0827 %
||T1||/||T2|| : 1.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.473389 |
| 4 1 | 3 1 | 3 | | 0.625424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.124491 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.155400 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.128886 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.155400 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.185452 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.164400 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.128886 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.164400 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.122815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.159897
Printed all double excitations greater than 0.120138
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301047 8.191919
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.718446559278076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3608 %
Double Excitation Contribution : 8.6392 %
||T1||/||T2|| : 3.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.099848 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.107144 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.096201 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119593 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.086194 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.076473 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.076807 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.082229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191166
Printed all double excitations greater than 0.058785
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.581085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3008929243 8.1877129680
2 0.5613840689 15.2760375892
3 0.5810850639 15.8121289333
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.718601134987286
@@ 4 2 -7.458109990304997
@@ 4 3 -7.438408995310952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1502 %
||T1||/||T2|| : 6.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1010 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.744872 |
| 4 1 | 3 1 | 3 | | -0.630210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8489 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1511 %
||T1||/||T2|| : 6.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.636510 |
| 4 1 | 3 1 | 3 | | 0.752956 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029333
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= 0.581085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300893 8.187713
2 0.561384 15.276038
3 0.581085 15.812129
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 -7.438408995310952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1502 %
||T1||/||T2|| : 6.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1010 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.744872 |
| 4 1 | 3 1 | 3 | | -0.630210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8489 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1511 %
||T1||/||T2|| : 6.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.636510 |
| 4 1 | 3 1 | 3 | | 0.752956 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.033829 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.036171 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.032874 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039212 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.037147 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.039804 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.034392 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044139 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032008 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | 0.029985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029333
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= 0.561384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300893 8.187713
2 0.561384 15.276038
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 -7.458109990305000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1502 %
||T1||/||T2|| : 6.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8990 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1010 %
||T1||/||T2|| : 6.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.744872 |
| 4 1 | 3 1 | 3 | | -0.630210 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.038873 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.041256 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043663 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030391 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.031763 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.032065 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.031425 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.032974 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029394 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028989
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300893 8.187713
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.718601134987287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8498 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1502 %
||T1||/||T2|| : 6.7459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.050885 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.054787 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.048564 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061386 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044201 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039603 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.039360 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.042455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029327
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9825615944
Total MP2 energy: -8.0119634692
Total CC2 energy: -8.0120402939
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1512980 | 4.11703 | 33206.076 | 96.01 |
| ^1A1 | 2 | 0.2349575 | 6.39352 | 51567.203 | 95.72 |
| ^1A1 | 3 | 0.2520425 | 6.85843 | 55316.938 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1331422 | 3.62298 | 29221.344 | 99.49 |
| ^3A1 | 2 | 0.2191503 | 5.96338 | 48097.940 | 99.28 |
| ^3A1 | 3 | 0.2461350 | 6.69767 | 54020.395 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1866628 | 5.07935 | 40967.755 | 95.46 |
| ^1B1 | 2 | 0.2643051 | 7.19211 | 58008.258 | 95.57 |
| ^1B1 | 3 | 0.3106188 | 8.45237 | 68172.945 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1685905 | 4.58758 | 37001.329 | 99.44 |
| ^3B1 | 2 | 0.2575042 | 7.00705 | 56515.641 | 98.97 |
| ^3B1 | 3 | 0.2980804 | 8.11118 | 65421.076 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1866628 | 5.07935 | 40967.755 | 95.46 |
| ^1B2 | 2 | 0.2643051 | 7.19211 | 58008.258 | 95.57 |
| ^1B2 | 3 | 0.3106188 | 8.45237 | 68172.945 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1685905 | 4.58758 | 37001.329 | 99.44 |
| ^3B2 | 2 | 0.2575042 | 7.00705 | 56515.641 | 98.97 |
| ^3B2 | 3 | 0.2980804 | 8.11118 | 65421.076 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3083262 | 8.38998 | 67669.773 | 95.59 |
| ^1A2 | 2 | 0.5698539 | 15.50651 | 125068.466 | 95.01 |
| ^1A2 | 3 | 0.5912049 | 16.08750 | 129754.466 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3092182 | 8.41426 | 67865.552 | 99.12 |
| ^3A2 | 2 | 0.5699701 | 15.50968 | 125093.986 | 99.21 |
| ^3A2 | 3 | 0.5899293 | 16.05279 | 129474.517 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8607422760
2 ^1A1 -7.7770828250
3 ^1A1 -7.7599977755
1 ^3A1 -7.8788980534
2 ^3A1 -7.7928899506
3 ^3A1 -7.7659052615
1 ^1B1 -7.8253774675
2 ^1B1 -7.7477352225
3 ^1B1 -7.7014214969
1 ^3B1 -7.8434498316
2 ^3B1 -7.7545360860
3 ^3B1 -7.7139599350
1 ^1B2 -7.8253774675
2 ^1B2 -7.7477352225
3 ^1B2 -7.7014214969
1 ^3B2 -7.8434498316
2 ^3B2 -7.7545360860
3 ^3B2 -7.7139599350
1 ^1A2 -7.7037141181
2 ^1A2 -7.4421864265
3 ^1A2 -7.4208354394
1 ^3A2 -7.7028220829
2 ^3A2 -7.4420701495
3 ^3A2 -7.4221109834
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0120402939
Total CCSD energy: -8.0194940534
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1422872 | 3.87183 | 31228.434 | 91.06 |
| ^1A1 | 2 | 0.2278447 | 6.19997 | 50006.135 | 91.36 |
| ^1A1 | 3 | 0.2460494 | 6.69534 | 54001.595 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1295034 | 3.52397 | 28422.711 | 98.73 |
| ^3A1 | 2 | 0.2146689 | 5.84144 | 47114.367 | 98.35 |
| ^3A1 | 3 | 0.2411224 | 6.56127 | 52920.240 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1779738 | 4.84291 | 39060.726 | 90.75 |
| ^1B1 | 2 | 0.2578136 | 7.01547 | 56583.546 | 91.53 |
| ^1B1 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 |
| ^3B1 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 |
| ^3B1 | 3 | 0.2910933 | 7.92105 | 63887.598 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1779738 | 4.84291 | 39060.726 | 90.75 |
| ^1B2 | 2 | 0.2578136 | 7.01547 | 56583.546 | 91.53 |
| ^1B2 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 |
| ^3B2 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 |
| ^3B2 | 3 | 0.2910933 | 7.92105 | 63887.598 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3010475 | 8.19192 | 66072.288 | 91.36 |
| ^1A2 | 2 | 0.5495184 | 14.95316 | 120605.346 | 63.92 |
| ^1A2 | 3 | 0.5765477 | 15.68866 | 126537.596 | 80.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3008929 | 8.18771 | 66038.362 | 97.85 |
| ^3A2 | 2 | 0.5613841 | 15.27604 | 123209.560 | 97.90 |
| ^3A2 | 3 | 0.5810851 | 15.81213 | 127533.428 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8772068381
2 ^1A1 -7.7916493377
3 ^1A1 -7.7734446783
1 ^3A1 -7.8899906540
2 ^3A1 -7.8048252000
3 ^3A1 -7.7783716948
1 ^1B1 -7.8415202870
2 ^1B1 -7.7616804435
3 ^1B1 -7.7172501414
1 ^3B1 -7.8567287958
2 ^3B1 -7.7673645109
3 ^3B1 -7.7284007336
1 ^1B2 -7.8415202870
2 ^1B2 -7.7616804435
3 ^1B2 -7.7172501414
1 ^3B2 -7.8567287958
2 ^3B2 -7.7673645109
3 ^3B2 -7.7284007336
1 ^1A2 -7.7184465540
2 ^1A2 -7.4699756565
3 ^1A2 -7.4429463371
1 ^3A2 -7.7186011319
2 ^3A2 -7.4581099879
3 ^3A2 -7.4384089932
Total SCF energy: -7.9825615944
Total RSTAR energy: -8.0194940534
Total CC3 energy: -8.0194940592
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1422872 | 3.87183 | 31228.436 | 91.06 |
| ^1A1 | 2 | 0.2278447 | 6.19997 | 50006.134 | 91.36 |
| ^1A1 | 3 | 0.2460494 | 6.69534 | 54001.597 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1295034 | 3.52397 | 28422.709 | 98.73 |
| ^3A1 | 2 | 0.2146689 | 5.84144 | 47114.369 | 98.35 |
| ^3A1 | 3 | 0.2411224 | 6.56127 | 52920.241 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1779738 | 4.84291 | 39060.727 | 90.75 |
| ^1B1 | 2 | 0.2578136 | 7.01547 | 56583.547 | 91.53 |
| ^1B1 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 |
| ^3B1 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 |
| ^3B1 | 3 | 0.2910933 | 7.92105 | 63887.599 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1779738 | 4.84291 | 39060.727 | 90.75 |
| ^1B2 | 2 | 0.2578136 | 7.01547 | 56583.547 | 91.53 |
| ^1B2 | 3 | 0.3022439 | 8.22448 | 66334.871 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1627653 | 4.42907 | 35722.845 | 98.35 |
| ^3B2 | 2 | 0.2521295 | 6.86079 | 55336.038 | 97.94 |
| ^3B2 | 3 | 0.2910933 | 7.92105 | 63887.599 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3010475 | 8.19192 | 66072.288 | 91.36 |
| ^1A2 | 2 | 0.5495184 | 14.95316 | 120605.347 | 63.92 |
| ^1A2 | 3 | 0.5765477 | 15.68866 | 126537.597 | 80.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3008929 | 8.18771 | 66038.363 | 97.85 |
| ^3A2 | 2 | 0.5613841 | 15.27604 | 123209.560 | 97.90 |
| ^3A2 | 3 | 0.5810851 | 15.81213 | 127533.429 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8772068334
2 ^1A1 -7.7916493473
3 ^1A1 -7.7734446787
1 ^3A1 -7.8899906678
2 ^3A1 -7.8048251968
3 ^3A1 -7.7783716990
1 ^1B1 -7.8415202918
2 ^1B1 -7.7616804486
3 ^1B1 -7.7172501474
1 ^3B1 -7.8567287989
2 ^3B1 -7.7673645146
3 ^3B1 -7.7284007357
1 ^1B2 -7.8415202918
2 ^1B2 -7.7616804486
3 ^1B2 -7.7172501474
1 ^3B2 -7.8567287989
2 ^3B2 -7.7673645146
3 ^3B2 -7.7284007357
1 ^1A2 -7.7184465593
2 ^1A2 -7.4699756599
3 ^1A2 -7.4429463415
1 ^3A2 -7.7186011350
2 ^3A2 -7.4581099903
3 ^3A2 -7.4384089953
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 885.041 231.069
Date and time (Linux) : Sat Jan 18 07:30:47 2020
Host name : nazare108
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 50 seconds
Total wall time used in DALTON: 3 minutes 52 seconds
Date and time (Linux) : Sat Jan 18 07:30:47 2020
Host name : nazare108
Reference in New Issue Copy Permalink