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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 07:47:57 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.43961394 Isotope 1
1 : 0.00000000 0.00000000 3.06038606 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 -0.4396139375
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 3.0603860625
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.022955 0.000000 1.000000 0.000000
IC 3.022955 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 167180.47 MHz ( 5.576540 cm-1)
@ Nuclear repulsion energy : 0.857142857143 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 1.74154425 4.42656367 14.76542705
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.92 seconds
Total CPU time used in HERMIT: 2.17 seconds
Total wall time used in HERMIT: 0.55 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
-2.480036 -0.574155 -0.173084 -0.076724
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 07:47:58 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.84 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -7.92025507035 7.85D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965463
@ MULPOP Li 0.68; H -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97682805508 1.66D-01 -5.66D-02 2 0 0 0
Virial theorem: -V/T = 2.001758
@ MULPOP Li 0.48; H -0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98137132353 2.63D-02 -4.54D-03 2 0 0 0
Virial theorem: -V/T = 2.008854
@ MULPOP Li 0.38; H -0.38;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98155666558 4.82D-03 -1.85D-04 2 0 0 0
Virial theorem: -V/T = 2.009503
@ MULPOP Li 0.35; H -0.35;
-----------------------------------------------------------------------------
@ 5 -7.98156846450 1.41D-03 -1.18D-05 2 0 0 0
Virial theorem: -V/T = 2.009425
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.98156985494 2.55D-04 -1.39D-06 2 0 0 0
Virial theorem: -V/T = 2.009394
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.98156989209 3.81D-05 -3.71D-08 2 0 0 0
Virial theorem: -V/T = 2.009388
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.98156989275 3.16D-06 -6.66D-10 2 0 0 0
Virial theorem: -V/T = 2.009388
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.98156989276 3.14D-07 -3.16D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.981569892755 3.14D-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 -2.46899312 -0.28748013 -0.00906225 0.04964386 0.05893257
0.13648415 0.16421482 0.17239003 0.23397955 0.30652011
0.39097526 0.40072420 0.45044932 0.50169860 0.55415196
0.63721195 0.71202763 0.81156276 0.95120830 0.98336808
1.19522000 1.22982696
2 B1 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260
0.48190946 0.49288106 0.64600792 0.90364794 0.99307017
1.23422523 1.30193131 1.33238741 1.44103014 1.46200789
1.96340627 2.25337019 2.99335501 4.29170072 4.82766162
3 B2 0.02760089 0.09577547 0.17237069 0.27449234 0.45453260
0.48190946 0.49288106 0.64600792 0.90364794 0.99307017
1.23422523 1.30193131 1.33238741 1.44103014 1.46200789
1.96340627 2.25337019 2.99335501 4.29170072 4.82766162
4 A2 0.16421482 0.45044932 0.50169860 0.98336808 1.22982696
1.23364248 1.34633927 1.95644645 2.46004726 6.30919829
8.44800355
E(LUMO) : -0.00906225 au (symmetry 1)
- E(HOMO) : -0.28748013 au (symmetry 1)
------------------------------------------
gap : 0.27841788 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.388 0.393
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.981569892755
@ Nuclear repulsion: 0.857142857143
@ Electronic energy: -8.838712749898
@ Final gradient norm: 0.000000313920
Date and time (Linux) : Sat Jan 18 07:47:58 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0021 -0.0052 -0.0069 -0.0533 0.0171 -0.0254 -0.0000
2 Li :s 0.0079 0.1535 -0.1134 0.0436 0.0522 -0.0142 -0.0000
3 Li :s 0.0236 0.0317 -7.5639 -34.5437 10.0486 -20.0658 -0.0000
4 Li :s -0.0053 0.3806 13.3044 61.6929 -17.7994 35.0665 0.0000
5 Li :s 0.0003 0.0422 -2.0540 -6.4188 2.1352 -2.6409 -0.0000
6 Li :pz -0.0199 0.0495 0.0326 -0.0333 -0.0270 0.0229 0.0000
7 Li :pz 0.0400 0.1079 0.1130 0.0449 0.2445 -0.2024 -0.0000
8 Li :pz 0.0031 0.0714 0.0854 -0.7619 -1.3132 1.1179 0.0000
9 Li :pz -0.0007 0.0130 0.4556 0.4896 1.5025 -0.6289 -0.0000
10 Li :dxx -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 -0.3955
11 Li :dyy -0.0000 -0.0038 0.0250 0.0675 0.0296 0.1867 0.3955
12 Li :dzz -0.0005 0.0071 -0.0015 0.0711 -0.1158 -0.2967 -0.0000
13 Li :dxx -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 1.7719
14 Li :dyy -0.0051 -0.0034 -0.1182 -0.3442 -0.1312 -0.8575 -1.7719
15 Li :dzz -0.0063 -0.0060 0.0046 -0.3350 0.5635 1.3094 0.0000
16 Li :dxx 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 -0.8954
17 Li :dyy 0.0005 -0.0344 -1.4403 -6.7432 2.0554 -3.5871 0.8954
18 Li :dzz 0.0006 -0.0154 -1.5113 -6.7170 1.7312 -4.7893 -0.0000
19 Li :fxxz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 -0.0144
20 Li :fyyz -0.0026 -0.0010 -0.0014 -0.0098 -0.0210 0.0222 0.0144
21 Li :fzzz -0.0027 0.0022 0.0002 -0.0059 -0.0096 0.0153 -0.0000
22 Li :fxxz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 0.0448
23 Li :fyyz -0.0035 -0.0026 0.0044 0.0159 0.0378 -0.0640 -0.0448
24 Li :fzzz -0.0033 -0.0002 0.0053 0.0191 0.0459 -0.0304 -0.0000
25 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 -0.1351
26 Li :g500 0.0005 -0.0007 0.0116 0.0234 0.0279 0.1145 0.0000
27 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 -0.1347
28 Li :g500 0.0003 -0.0003 0.0058 0.0117 0.0139 0.0573 0.1351
29 Li :g500 0.0007 0.0001 0.0022 0.0235 -0.0244 -0.0495 0.1347
30 Li :g500 0.0005 0.0013 -0.0031 0.0133 -0.0340 -0.1067 -0.0000
31 H :s 0.0036 0.7407 0.1253 -0.0551 -0.1650 -0.2113 0.0000
32 H :s -0.0005 -0.0312 -0.0011 0.0119 0.0320 0.0255 0.0000
33 H :s -0.0013 -0.0910 -0.0325 -0.0593 -0.1577 -0.0154 -0.0000
34 H :s -0.0013 0.0682 0.0415 0.0318 0.1332 0.0963 0.0000
35 H :pz 0.0010 -0.0009 0.0066 0.0109 0.0268 0.0388 -0.0000
36 H :pz -0.0038 -0.0028 -0.0248 -0.0419 -0.0989 -0.1492 0.0000
37 H :pz 0.0004 -0.0077 0.0152 0.0267 0.0802 0.0618 -0.0000
44 H :fxxz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 -0.0001
45 H :fyyz 0.0004 -0.0000 0.0024 0.0040 0.0097 0.0139 0.0001
46 H :fzzz 0.0004 -0.0001 0.0025 0.0042 0.0101 0.0152 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0922 -0.0207 -0.0283 -0.0009 0.0084
2 Li :s 0.3574 -0.0082 -0.0635 0.0744 0.3105
3 Li :s 63.0826 -10.9579 -19.1913 -32.3526 -63.2855
4 Li :s -108.1399 21.2822 30.0191 58.0035 109.7015
5 Li :s 7.1642 -1.4270 -1.5814 -2.8317 -5.2984
6 Li :pz -0.0223 -0.0367 -0.0993 -0.0214 0.0016
7 Li :pz -0.4569 -0.7517 -1.7655 0.5853 0.1547
8 Li :pz 0.8300 4.4187 -0.6808 1.2153 -0.9629
9 Li :pz -0.3183 -1.0770 -0.3163 -0.0708 0.2185
10 Li :dxx -0.0429 -0.1680 0.1026 0.2700 -0.3676
11 Li :dyy -0.0429 -0.1680 0.1026 0.2700 -0.3676
12 Li :dzz -0.1465 0.3969 -0.3440 -0.7465 0.1332
13 Li :dxx 0.2664 0.7658 -0.5011 -1.3654 1.5957
14 Li :dyy 0.2664 0.7658 -0.5011 -1.3654 1.5957
15 Li :dzz 0.7230 -1.8552 1.4952 3.6653 -0.7717
16 Li :dxx 12.5870 -2.7602 -3.4859 -6.8274 -13.9349
17 Li :dyy 12.5870 -2.7602 -3.4859 -6.8274 -13.9349
18 Li :dzz 12.3746 -0.7068 -5.3270 -7.2388 -13.5771
19 Li :fxxz 0.0212 0.0580 0.0556 -0.0099 -0.0345
20 Li :fyyz 0.0212 0.0580 0.0556 -0.0099 -0.0345
21 Li :fzzz 0.0130 0.0246 0.0383 0.0123 -0.0245
22 Li :fxxz -0.0525 -0.1154 -0.1157 -0.0318 0.0754
23 Li :fyyz -0.0525 -0.1154 -0.1157 -0.0318 0.0754
24 Li :fzzz -0.0470 -0.0901 -0.2010 0.0751 0.0656
25 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362
26 Li :g500 0.0097 -0.1212 0.0608 0.1839 -0.2725
27 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971
28 Li :g500 0.0048 -0.0606 0.0304 0.0919 -0.1362
29 Li :g500 -0.0255 0.0739 -0.0829 -0.1873 -0.0971
30 Li :g500 -0.0326 0.1273 -0.1299 -0.2624 0.0412
31 H :s -0.0345 -0.3974 0.3145 0.1225 -0.0927
32 H :s -0.0140 -0.1533 0.0922 -0.0248 0.0483
33 H :s 0.1240 1.2729 -0.7604 0.4688 -0.4356
34 H :s -0.1633 -4.1867 4.9564 -3.3960 1.0462
35 H :pz -0.0162 0.0151 -0.1198 0.2336 -0.0329
36 H :pz 0.0568 -0.0481 0.4626 -0.8878 0.1140
37 H :pz -0.0513 0.0191 -0.3575 0.5933 -0.0774
41 H :dxx -0.0034 -0.0571 0.0510 -0.0460 0.0212
42 H :dyy -0.0034 -0.0571 0.0510 -0.0460 0.0212
43 H :dzz -0.0060 -0.0618 0.0524 -0.0560 0.0278
44 H :fxxz -0.0057 0.0065 -0.0466 0.0861 -0.0119
45 H :fyyz -0.0057 0.0065 -0.0466 0.0861 -0.0119
46 H :fzzz -0.0058 0.0053 -0.0453 0.0892 -0.0122
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0230 0.0729 -0.0281 0.1055 -0.0299 0.0000 0.0232
2 Li :px 0.1748 -0.2608 -0.0822 1.6719 -0.1891 -0.0000 0.0836
3 Li :px -0.3942 2.0850 -0.2223 -2.8309 0.1713 0.0000 0.0201
4 Li :px 1.1735 -1.3607 0.0856 0.9901 -0.0471 0.0000 -0.0096
5 Li :dxz -0.0940 -0.0914 -0.7803 0.1042 1.5964 0.0000 -0.9342
6 Li :dxz 0.4130 0.3771 3.5008 -0.5738 -7.3785 0.0000 4.4017
7 Li :dxz -0.2093 -0.2990 -1.7420 0.0749 1.6269 -0.0000 -0.8570
8 Li :fxxx -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595
9 Li :fxyy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595
10 Li :fxzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 0.0000 -0.2180
11 Li :fxxx 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912
12 Li :fxyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912
13 Li :fxzz 0.0231 -0.0554 0.0710 0.2186 0.4509 0.0000 0.7084
14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248
15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248
16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 -0.0000 -0.3281
17 H :px 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102
18 H :px -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705
19 H :px 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121
21 H :dxz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 -0.0000 -0.0066
22 H :fxxx 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053
23 H :fxyy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053
24 H :fxzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008
Orbital 8 9 10
1 Li :px -0.3429 0.0049 0.0482
2 Li :px 0.1701 -0.3319 0.2098
3 Li :px -2.3753 0.1394 0.0780
4 Li :px 0.6450 -0.0278 -0.0165
5 Li :dxz 0.1567 0.8353 3.0489
6 Li :dxz -0.3858 -3.7347 -11.3099
7 Li :dxz 0.0218 0.1800 1.4449
8 Li :fxxx -0.1703 -0.0028 0.0115
9 Li :fxyy -0.1703 -0.0028 0.0115
10 Li :fxzz -0.1766 0.0708 -0.1204
11 Li :fxxx 0.4806 0.0715 -0.0525
12 Li :fxyy 0.4806 0.0715 -0.0525
13 Li :fxzz 0.4993 -0.6628 0.0730
14 Li :g500 0.0412 0.2594 1.0568
15 Li :g500 0.0412 0.2594 1.0568
16 Li :g500 0.0431 0.2837 1.0660
17 H :px 0.0115 0.9723 -0.0863
18 H :px -0.0371 -3.5696 0.3171
19 H :px 0.0027 2.4390 -0.1981
21 H :dxz -0.0001 0.0090 0.0223
22 H :fxxx 0.0039 0.3618 -0.0325
23 H :fxyy 0.0039 0.3618 -0.0325
24 H :fxzz 0.0055 0.3616 -0.0334
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0230 0.0729 -0.0281 0.1055 -0.0299 -0.0000 0.0232
2 Li :py 0.1748 -0.2608 -0.0822 1.6719 -0.1891 0.0000 0.0836
3 Li :py -0.3942 2.0850 -0.2223 -2.8309 0.1713 -0.0000 0.0201
4 Li :py 1.1735 -1.3607 0.0856 0.9901 -0.0471 -0.0000 -0.0096
5 Li :dyz -0.0940 -0.0914 -0.7803 0.1042 1.5964 -0.0000 -0.9342
6 Li :dyz 0.4130 0.3771 3.5008 -0.5738 -7.3785 -0.0000 4.4017
7 Li :dyz -0.2093 -0.2990 -1.7420 0.0749 1.6269 0.0000 -0.8570
8 Li :fxxy -0.0081 0.0288 0.0045 -0.0751 0.0323 -0.2417 0.0595
9 Li :fyyy -0.0081 0.0288 0.0045 -0.0751 0.0323 0.0806 0.0595
10 Li :fyzz -0.0093 0.0254 -0.0253 -0.0852 -0.1028 -0.0000 -0.2180
11 Li :fxxy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 0.7864 -0.1912
12 Li :fyyy 0.0205 -0.0640 -0.0150 0.1874 -0.1112 -0.2621 -0.1912
13 Li :fyzz 0.0231 -0.0554 0.0710 0.2186 0.4509 -0.0000 0.7084
14 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 -0.0202 -0.3248
15 Li :g500 -0.0323 -0.0295 -0.2668 0.0374 0.5566 0.0067 -0.3248
16 Li :g500 -0.0323 -0.0296 -0.2668 0.0391 0.5603 0.0000 -0.3281
17 H :py 0.0032 0.0022 0.0130 0.0057 -0.0363 0.0000 -0.0102
18 H :py -0.0095 -0.0047 -0.0551 -0.0177 0.1304 -0.0000 0.0705
19 H :py 0.0072 0.0118 -0.0103 0.0007 -0.1229 0.0000 -0.1121
21 H :dyz -0.0012 -0.0009 -0.0053 -0.0018 0.0147 0.0000 -0.0066
22 H :fxxy 0.0011 0.0007 0.0054 0.0019 -0.0138 -0.0002 -0.0053
23 H :fyyy 0.0011 0.0007 0.0054 0.0019 -0.0138 0.0001 -0.0053
24 H :fyzz 0.0013 0.0005 0.0063 0.0029 -0.0124 0.0000 -0.0008
Orbital 8 9 10
1 Li :py -0.3429 0.0049 0.0482
2 Li :py 0.1701 -0.3319 0.2098
3 Li :py -2.3753 0.1394 0.0780
4 Li :py 0.6450 -0.0278 -0.0165
5 Li :dyz 0.1567 0.8353 3.0489
6 Li :dyz -0.3858 -3.7347 -11.3099
7 Li :dyz 0.0218 0.1800 1.4449
8 Li :fxxy -0.1703 -0.0028 0.0115
9 Li :fyyy -0.1703 -0.0028 0.0115
10 Li :fyzz -0.1766 0.0708 -0.1204
11 Li :fxxy 0.4806 0.0715 -0.0525
12 Li :fyyy 0.4806 0.0715 -0.0525
13 Li :fyzz 0.4993 -0.6628 0.0730
14 Li :g500 0.0412 0.2594 1.0568
15 Li :g500 0.0412 0.2594 1.0568
16 Li :g500 0.0431 0.2837 1.0660
17 H :py 0.0115 0.9723 -0.0863
18 H :py -0.0371 -3.5696 0.3171
19 H :py 0.0027 2.4390 -0.1981
21 H :dyz -0.0001 0.0090 0.0223
22 H :fxxy 0.0039 0.3618 -0.0325
23 H :fyyy 0.0039 0.3618 -0.0325
24 H :fyzz 0.0055 0.3616 -0.0334
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7910 -1.6832 -0.7716 3.1024 0.0000 0.0878 0.2364
2 Li :dxy 3.5438 7.8116 3.6506 -11.5258 -0.0000 -0.3453 -0.8448
3 Li :dxy -1.7908 -1.6788 -0.7148 1.4521 0.0000 0.0387 0.0887
4 Li :fxyz -0.0288 0.1496 -0.3655 -0.1442 0.0000 0.4461 1.5249
5 Li :fxyz 0.0895 -0.5698 1.1491 0.0806 -0.0000 -0.3284 -0.9814
6 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 0.2887 0.1374 0.0543
7 Li :g500 -0.2702 -0.5878 -0.2678 1.0738 -0.2887 0.1374 0.0543
8 Li :g500 -0.2693 -0.5787 -0.2975 1.0766 -0.0000 -0.5944 0.2481
10 H :dxy -0.0021 0.0051 -0.0107 0.0007 -0.0000 -0.0157 0.0508
11 H :fxyz -0.0003 -0.0004 -0.0013 0.0010 0.0000 -0.0112 0.0035
Orbital 8 9 10
1 Li :dxy -0.8369 0.0228 0.0717
2 Li :dxy 9.9766 0.0527 -0.3200
3 Li :dxy -0.9651 -0.0009 0.0292
4 Li :fxyz 0.0058 -0.1594 0.1260
5 Li :fxyz -0.0057 -0.0957 -0.0574
6 Li :g500 -1.1012 0.0186 0.0236
7 Li :g500 -1.1012 0.0186 0.0236
8 Li :g500 -1.1008 -0.2699 0.1032
9 H :dxy 0.0011 -0.1502 -0.0341
10 H :dxy -0.0090 1.1702 -0.0451
11 H :fxyz -0.0025 0.0088 1.0087
Total CPU time used in SIRIUS : 1.47 seconds
Total wall time used in SIRIUS : 0.41 seconds
Date and time (Linux) : Sat Jan 18 07:47:58 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0388647238656059
Iter. 1: Coupled cluster CC2 energy : -8.0388599989156013
Iter. 2: Coupled cluster CC2 energy : -8.0390299729764347
Iter. 3: Coupled cluster CC2 energy : -8.0390417162054923
Iter. 4: Coupled cluster CC2 energy : -8.0390363755433416
Iter. 5: Coupled cluster CC2 energy : -8.0390382152822468
Iter. 6: Coupled cluster CC2 energy : -8.0390383938775685
Iter. 7: Coupled cluster CC2 energy : -8.0390383050701946
Iter. 8: Coupled cluster CC2 energy : -8.0390383088890776
CC2 energy converged to within 0.10D-07 is -8.039038308889
Final 2-norm of the CC vector function: 7.68855823D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total MP2 energy: -8.0388647239
Total CC2 energy: -8.0390383089
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285820381 3.4988952422
2 0.2169321497 5.9030240743
3 0.2314487961 6.2980421168
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.910456270754447
@@ 1 2 -7.822106159139212
@@ 1 3 -7.807589512745512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1491 %
Double Excitation Contribution : 4.8509 %
||T1||/||T2|| : 4.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.878279 |
| 1 1 | 2 2 | 46 | | -0.372340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.096639 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.078858 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.090253 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.064718 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.059161 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195089
Printed all double excitations greater than 0.044050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6622 %
Double Excitation Contribution : 4.3378 %
||T1||/||T2|| : 4.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.239819 |
| 1 1 | 2 2 | 46 | | 0.688683 |
| 1 1 | 3 2 | 47 | | -0.605755 |
| 1 1 | 6 2 | 50 | | 0.219138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066203 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.076368 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.059134 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.049239 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.057122 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059479 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058065 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.050051 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.047431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7530 %
Double Excitation Contribution : 4.2470 %
||T1||/||T2|| : 4.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.348729 |
| 1 1 | 2 2 | 46 | | 0.502862 |
| 1 1 | 3 2 | 47 | | 0.737388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048717 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.048439 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.073212 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.046915 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.072548 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.055250 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.060070 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.058057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041217
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1077555951 2.9321788999
2 0.2016606984 5.4874667447
3 0.2192171695 5.9652026255
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.931282713758894
@@ 1 2 -7.837377610472424
@@ 1 3 -7.819821139357531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4622 %
Double Excitation Contribution (+/-): 0.0049 % / 0.5329 %
||T1||/||T2|| : 13.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.826640 |
| 1 1 | 2 2 | 46 | | -0.359342 |
| 1 1 | 3 2 | 47 | | -0.266578 |
| 1 1 | 4 2 | 48 | | -0.207989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.025458 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026887 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024744 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030134 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.016387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2196 %
Double Excitation Contribution (+/-): 0.0017 % / 0.7787 %
||T1||/||T2|| : 11.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.378614 |
| 1 1 | 3 2 | 47 | | 0.800689 |
| 1 1 | 4 2 | 48 | | 0.251158 |
| 1 1 | 7 2 | 51 | | 0.242546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044260 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.020537 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027312 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.019097 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.024943 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9171 %
Double Excitation Contribution (+/-): 0.0023 % / 1.0806 %
||T1||/||T2|| : 9.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.508405 |
| 1 1 | 2 2 | 46 | | 0.646492 |
| 1 1 | 4 2 | 48 | | 0.373454 |
| 1 1 | 6 2 | 50 | | 0.301039 |
| 1 1 | 8 2 | 52 | | -0.212690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.044364 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.039200 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038005 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024573 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.025689 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028570 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.024008 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.025567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1651244273 4.4932642339
2 0.2423560392 6.5948432981
3 0.2901883556 7.8964268370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.873913881580875
@@ 2 2 -7.796682269696984
@@ 2 3 -7.748849953306342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6975 %
Double Excitation Contribution : 5.3025 %
||T1||/||T2|| : 4.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.793575 |
| 2 1 | 2 2 | 26 | | 0.511862 |
| 2 1 | 3 2 | 27 | | -0.195359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090931 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079123 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070954 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.058500 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065360 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061447 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0609 %
Double Excitation Contribution : 4.9391 %
||T1||/||T2|| : 4.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.551525 |
| 2 1 | 2 2 | 26 | | 0.764751 |
| 2 1 | 4 2 | 28 | | 0.230296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061370 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068266 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.051212 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048162 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080871 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070417 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063379 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.054718 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6186 %
Double Excitation Contribution : 4.3814 %
||T1||/||T2|| : 4.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.948926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.075494 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082647 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067879 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082000 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.075121 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.042449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525581533 4.1513185246
2 0.2386833768 6.4949050698
3 0.2738622132 7.4521699036
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886480155559729
@@ 2 2 -7.800354932121436
@@ 2 3 -7.765176095704641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3086 %
Double Excitation Contribution (+/-): 0.0040 % / 0.6873 %
||T1||/||T2|| : 11.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.740563 |
| 2 1 | 2 2 | 26 | | 0.547823 |
| 2 1 | 3 2 | 27 | | -0.325412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030217 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029578 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023761 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024573 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026912 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.017415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8725 %
Double Excitation Contribution (+/-): 0.0027 % / 1.1248 %
||T1||/||T2|| : 9.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.650680 |
| 2 1 | 2 2 | 26 | | 0.672030 |
| 2 1 | 3 2 | 27 | | -0.230441 |
| 2 1 | 4 2 | 28 | | 0.217054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037373 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036907 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.027941 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.029865 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031570 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032089 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031103 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023722 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023248 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1198 %
Double Excitation Contribution (+/-): 0.0024 % / 0.8778 %
||T1||/||T2|| : 10.6118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.386867 |
| 2 1 | 3 2 | 27 | | 0.882089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020722 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021999 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019062 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019269 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.038419 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032688 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026493 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.023177 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018764
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1651244273 4.4932642339
2 0.2423560392 6.5948432981
3 0.2901883556 7.8964268370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.873913881580874
@@ 3 2 -7.796682269696982
@@ 3 3 -7.748849953306352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6975 %
Double Excitation Contribution : 5.3025 %
||T1||/||T2|| : 4.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.793575 |
| 3 1 | 2 2 | 26 | | 0.511862 |
| 3 1 | 3 2 | 27 | | -0.195359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.090931 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079123 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070954 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.058500 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065360 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061447 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.050563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0609 %
Double Excitation Contribution : 4.9391 %
||T1||/||T2|| : 4.3871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.551525 |
| 3 1 | 2 2 | 26 | | 0.764751 |
| 3 1 | 4 2 | 28 | | 0.230296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061370 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068266 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.051212 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048162 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.080871 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070417 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063379 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.054718 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.063982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6186 %
Double Excitation Contribution : 4.3814 %
||T1||/||T2|| : 4.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.948926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.075494 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082647 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067879 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082000 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.075121 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.042449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525581533 4.1513185246
2 0.2386833768 6.4949050698
3 0.2738622132 7.4521699036
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886480155559729
@@ 3 2 -7.800354932121435
@@ 3 3 -7.765176095704650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3086 %
Double Excitation Contribution (+/-): 0.0040 % / 0.6873 %
||T1||/||T2|| : 11.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.740563 |
| 3 1 | 2 2 | 26 | | 0.547823 |
| 3 1 | 3 2 | 27 | | -0.325412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.030217 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029578 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023761 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024573 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026912 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.017415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8725 %
Double Excitation Contribution (+/-): 0.0027 % / 1.1248 %
||T1||/||T2|| : 9.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.650680 |
| 3 1 | 2 2 | 26 | | 0.672030 |
| 3 1 | 3 2 | 27 | | -0.230441 |
| 3 1 | 4 2 | 28 | | 0.217054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037373 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036907 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.027941 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.029865 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031570 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032089 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.031103 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023722 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023248 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1198 %
Double Excitation Contribution (+/-): 0.0024 % / 0.8778 %
||T1||/||T2|| : 10.6118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.386867 |
| 3 1 | 3 2 | 27 | | 0.882089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020722 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.021999 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019062 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019269 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.038419 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032688 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026493 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.023177 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018764
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2876085135 7.8262257625
2 0.5498636651 14.9625514529
3 0.5706019646 15.5268692905
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.751429795404976
@@ 4 2 -7.489174643834741
@@ 4 3 -7.468436344258750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0485 %
Double Excitation Contribution : 4.9515 %
||T1||/||T2|| : 4.3813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.966552 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.100397 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091314 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.083456 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.070340 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.077817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2210 %
Double Excitation Contribution : 5.7790 %
||T1||/||T2|| : 4.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.824912 |
| 4 1 | 3 2 | 14 | | 0.493053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.052653 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.083951 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071075 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.068213 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.054199 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.063815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194135
Printed all double excitations greater than 0.048079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6984 %
Double Excitation Contribution : 5.3016 %
||T1||/||T2|| : 4.2264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.504756 |
| 4 1 | 3 2 | 14 | | -0.827966 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.055436 |
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.052619 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.058819 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.047428 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.063296 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058989 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.058895 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.055333 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.057464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046050
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2888498848 7.8600051930
2 0.5519392263 15.0190303464
3 0.5692707507 15.4906451179
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.750188424136002
@@ 4 2 -7.487099082626815
@@ 4 3 -7.469767558147538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0195 %
Double Excitation Contribution (+/-): 0.0021 % / 0.9784 %
||T1||/||T2|| : 10.0496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.985830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.045030 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042445 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.035392 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.034790 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.038005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.0030 % / 0.9491 %
||T1||/||T2|| : 10.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.785266 |
| 4 1 | 3 2 | 14 | | -0.595685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036265 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032051 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.029652 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025011 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.028311 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.019733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0702 %
Double Excitation Contribution (+/-): 0.0026 % / 0.9272 %
||T1||/||T2|| : 10.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.600858 |
| 4 1 | 3 2 | 14 | | 0.789200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.030339 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.026620 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023617 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.020841 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.023243 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.030143 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026877 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.023668 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.021366 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.025461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019286
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0390383088890776
Iter. 1: Coupled cluster CCSD energy : -8.0476295387857171
Iter. 2: Coupled cluster CCSD energy : -8.0512073725477222
Iter. 3: Coupled cluster CCSD energy : -8.0512992602751865
Iter. 4: Coupled cluster CCSD energy : -8.0512785950577967
Iter. 5: Coupled cluster CCSD energy : -8.0513287980956889
Iter. 6: Coupled cluster CCSD energy : -8.0513466264778693
Iter. 7: Coupled cluster CCSD energy : -8.0513422047465859
Iter. 8: Coupled cluster CCSD energy : -8.0513431537528461
Iter. 9: Coupled cluster CCSD energy : -8.0513432395295386
Iter. 10: Coupled cluster CCSD energy : -8.0513432288327635
Iter. 11: Coupled cluster CCSD energy : -8.0513432413824795
Iter. 12: Coupled cluster CCSD energy : -8.0513432626779462
Iter. 13: Coupled cluster CCSD energy : -8.0513432727643028
Iter. 14: Coupled cluster CCSD energy : -8.0513432724809846
CCSD energy converged to within 0.10D-07 is -8.051343272481
Final 2-norm of the CC vector function: 1.68471552D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0390383089
Total CCSD energy: -8.0513432725
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1191865141 3.2432300278
2 0.2100022726 5.7144525249
3 0.2249894559 6.1222745289
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.932156758380197
@@ 1 2 -7.841340999874657
@@ 1 3 -7.826353816536729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2068 %
Double Excitation Contribution : 10.7932 %
||T1||/||T2|| : 2.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.844283 |
| 1 1 | 2 2 | 46 | | -0.367309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.111373 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097745 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.121667 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.108642 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.096431 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105022 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.067706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.188899
Printed all double excitations greater than 0.065706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9298 %
Double Excitation Contribution : 9.0702 %
||T1||/||T2|| : 3.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.210728 |
| 1 1 | 2 2 | 46 | | 0.643451 |
| 1 1 | 3 2 | 47 | | -0.626337 |
| 1 1 | 6 2 | 50 | | 0.214810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.072465 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.103873 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070071 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073571 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086444 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.078984 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069596 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.084996 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.190714
Printed all double excitations greater than 0.060233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0378 %
Double Excitation Contribution : 8.9622 %
||T1||/||T2|| : 3.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.375422 |
| 1 1 | 2 2 | 46 | | 0.511518 |
| 1 1 | 3 2 | 47 | | 0.680938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.098691 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067459 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062822 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065916 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085054 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.084490 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.089612 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059874
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1041144434 2.8330981215
2 0.1974931022 5.3740606832
3 0.2144617491 5.8358010530
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.947228829067070
@@ 1 2 -7.853850170265630
@@ 1 3 -7.836881523385034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5907 %
Double Excitation Contribution (+/-): 0.0072 % / 1.4021 %
||T1||/||T2|| : 8.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.833683 |
| 1 1 | 2 2 | 46 | | -0.369482 |
| 1 1 | 3 2 | 47 | | -0.245617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035330 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039433 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040010 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048310 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027110 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.032930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1237 %
Double Excitation Contribution (+/-): 0.0020 % / 1.8743 %
||T1||/||T2|| : 7.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.402565 |
| 1 1 | 3 2 | 47 | | 0.801994 |
| 1 1 | 4 2 | 48 | | 0.243405 |
| 1 1 | 7 2 | 51 | | 0.233402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.055928 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044870 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.029759 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028937 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030172 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034538 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7517 %
Double Excitation Contribution (+/-): 0.0030 % / 2.2453 %
||T1||/||T2|| : 6.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.498560 |
| 1 1 | 2 2 | 46 | | 0.635425 |
| 1 1 | 4 2 | 48 | | 0.375145 |
| 1 1 | 6 2 | 50 | | 0.296375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.053923 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.044913 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052376 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035485 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039094 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033882 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034597 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029988
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559654103 4.2440347033
2 0.2355295724 6.4090856887
3 0.2816595157 7.6643452975
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.895377862176230
@@ 2 2 -7.815813700031772
@@ 2 3 -7.769683756802731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0982 %
Double Excitation Contribution : 10.9018 %
||T1||/||T2|| : 2.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.756385 |
| 2 1 | 2 2 | 26 | | 0.509137 |
| 2 1 | 3 2 | 27 | | -0.202260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.103904 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097483 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.094862 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089008 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099379 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075137 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188784
Printed all double excitations greater than 0.066036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1992 %
Double Excitation Contribution : 9.8008 %
||T1||/||T2|| : 3.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.560045 |
| 2 1 | 2 2 | 26 | | 0.725505 |
| 2 1 | 4 2 | 28 | | 0.229946 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069267 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074454 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071071 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078258 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.096817 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088057 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.089831 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081690 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1762 %
Double Excitation Contribution : 9.8238 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.916286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.111286 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118442 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.106861 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.120792 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122931 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064587 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452475597 3.9523871514
2 0.2325384372 6.3276927587
3 0.2672458162 7.2721285834
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.906095712822381
@@ 2 2 -7.818804835264030
@@ 2 3 -7.784097456272266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution (+/-): 0.0061 % / 2.1163 %
||T1||/||T2|| : 6.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.734451 |
| 2 1 | 2 2 | 26 | | 0.551799 |
| 2 1 | 3 2 | 27 | | -0.311393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044687 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043032 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040223 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039916 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045023 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029138 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032241 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029775 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029944 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4370 %
||T1||/||T2|| : 6.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.646948 |
| 2 1 | 2 2 | 26 | | 0.673463 |
| 2 1 | 3 2 | 27 | | -0.200142 |
| 2 1 | 4 2 | 28 | | 0.227327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042039 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042108 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037136 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041269 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046823 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.042678 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041379 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.037743 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036996 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.040865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7759 %
Double Excitation Contribution (+/-): 0.0030 % / 2.2211 %
||T1||/||T2|| : 6.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.343751 |
| 2 1 | 3 2 | 27 | | 0.892290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056450 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049630 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044628 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042084 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029827
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559654103 4.2440347033
2 0.2355295724 6.4090856887
3 0.2816595157 7.6643452975
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.895377862176231
@@ 3 2 -7.815813700031767
@@ 3 3 -7.769683756802737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0982 %
Double Excitation Contribution : 10.9018 %
||T1||/||T2|| : 2.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.756385 |
| 3 1 | 2 2 | 26 | | 0.509137 |
| 3 1 | 3 2 | 27 | | -0.202260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.103904 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097483 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.094862 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089008 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099379 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075137 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.071685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.188784
Printed all double excitations greater than 0.066036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1992 %
Double Excitation Contribution : 9.8008 %
||T1||/||T2|| : 3.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.560045 |
| 3 1 | 2 2 | 26 | | 0.725505 |
| 3 1 | 4 2 | 28 | | 0.229946 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069267 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074454 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071071 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078258 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.096817 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088057 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.089831 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081690 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.189946
Printed all double excitations greater than 0.062613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1762 %
Double Excitation Contribution : 9.8238 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.916286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.111286 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118442 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.106861 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.120792 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.122931 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064587 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452475597 3.9523871514
2 0.2325384372 6.3276927587
3 0.2672458162 7.2721285834
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.906095712822380
@@ 3 2 -7.818804835264023
@@ 3 3 -7.784097456272272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution (+/-): 0.0061 % / 2.1163 %
||T1||/||T2|| : 6.7908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.734451 |
| 3 1 | 2 2 | 26 | | 0.551799 |
| 3 1 | 3 2 | 27 | | -0.311393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.044687 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043032 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040223 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.039916 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045023 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | 0.029138 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032241 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029775 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029944 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution (+/-): 0.0039 % / 2.4370 %
||T1||/||T2|| : 6.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.646948 |
| 3 1 | 2 2 | 26 | | 0.673463 |
| 3 1 | 3 2 | 27 | | -0.200142 |
| 3 1 | 4 2 | 28 | | 0.227327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042039 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042108 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037136 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041269 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046823 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.042678 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041379 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.037743 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036996 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.040865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7759 %
Double Excitation Contribution (+/-): 0.0030 % / 2.2211 %
||T1||/||T2|| : 6.6304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.343751 |
| 3 1 | 3 2 | 27 | | 0.892290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056450 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049630 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044628 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042084 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029827
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801467261 7.6231801996
2 0.5276733781 14.3587230282
3 0.5494240538 14.9505890233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.771196546360270
@@ 4 2 -7.523669894404334
@@ 4 3 -7.501919218639702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0293 %
Double Excitation Contribution : 9.9707 %
||T1||/||T2|| : 3.0049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.940205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.122985 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118023 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.111933 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109594 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122434 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066058 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.077900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.189768
Printed all double excitations greater than 0.063153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.6303 %
Double Excitation Contribution : 56.3697 %
||T1||/||T2|| : 0.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.334102 |
| 4 1 | 3 2 | 14 | | 0.559118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.228953 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.220590 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.216900 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.220590 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192706 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.208543 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.216900 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.208543 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.177588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.132106
Printed all double excitations greater than 0.150160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8189 %
Double Excitation Contribution : 28.1811 %
||T1||/||T2|| : 1.5964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.843024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.171352 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.140640 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.148513 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.140640 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.148513 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.121472 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.109522 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.112720 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.110694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.169492
Printed all double excitations greater than 0.106172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2799869208 7.6188316756
2 0.5418263381 14.7438446611
3 0.5603125994 15.2468814196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.771356351683061
@@ 4 2 -7.509516934381852
@@ 4 3 -7.491030673095850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4568 %
Double Excitation Contribution (+/-): 0.0027 % / 2.5405 %
||T1||/||T2|| : 6.1904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063137 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060632 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.056976 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056438 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063261 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034072 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3307 %
Double Excitation Contribution (+/-): 0.0041 % / 2.6651 %
||T1||/||T2|| : 6.0385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.796860 |
| 4 1 | 3 2 | 14 | | -0.563556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052216 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048321 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048364 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043707 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049232 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034113 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036123 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5089 %
Double Excitation Contribution (+/-): 0.0033 % / 2.4878 %
||T1||/||T2|| : 6.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.567505 |
| 4 1 | 3 2 | 14 | | 0.803772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037483 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035572 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034522 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032582 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036965 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049406 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046502 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.043876 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042101 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.046973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197493
Printed all double excitations greater than 0.031566
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0513432724809846
Iter. 1: Coupled cluster CC3 energy : -8.0514367001543334
Iter. 2: Coupled cluster CC3 energy : -8.0514534012280397
Iter. 3: Coupled cluster CC3 energy : -8.0514635711520182
Iter. 4: Coupled cluster CC3 energy : -8.0514666613285080
Iter. 5: Coupled cluster CC3 energy : -8.0514666601616423
CC3 energy converged to within 0.10D-07 is -8.051466660162
Final 2-norm of the CC vector function: 1.74951442D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0513432725
Total CC3 energy: -8.0514666602
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.224989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1188919380 3.2352142057
2 0.2100161259 5.7148294935
3 0.2249528325 6.1212779553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.932574722113656
@@ 1 2 -7.841450534211975
@@ 1 3 -7.826513827623597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9917 %
Double Excitation Contribution : 11.0083 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.842655 |
| 1 1 | 2 2 | 46 | | -0.367755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122729 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188671
Printed all double excitations greater than 0.066358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.211951 |
| 1 1 | 2 2 | 46 | | 0.643724 |
| 1 1 | 3 2 | 47 | | -0.624900 |
| 1 1 | 6 2 | 50 | | 0.215157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086729 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9309 %
Double Excitation Contribution : 9.0691 %
||T1||/||T2|| : 3.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.376264 |
| 1 1 | 2 2 | 46 | | 0.508587 |
| 1 1 | 3 2 | 47 | | 0.681915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.099515 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067739 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062988 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065829 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085700 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085100 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.090267 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060230
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= 0.224953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118892 3.235214
2 0.210016 5.714830
3 0.224953 6.121278
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 -7.826513826853935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9917 %
Double Excitation Contribution : 11.0083 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.842655 |
| 1 1 | 2 2 | 46 | | -0.367755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122729 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188671
Printed all double excitations greater than 0.066358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.211951 |
| 1 1 | 2 2 | 46 | | 0.643724 |
| 1 1 | 3 2 | 47 | | -0.624900 |
| 1 1 | 6 2 | 50 | | 0.215157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086729 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9309 %
Double Excitation Contribution : 9.0691 %
||T1||/||T2|| : 3.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.376264 |
| 1 1 | 2 2 | 46 | | 0.508587 |
| 1 1 | 3 2 | 47 | | 0.681914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.099515 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.067739 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.062988 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.065829 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.085700 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.085100 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.090267 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.090493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.190715
Printed all double excitations greater than 0.060230
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= 0.210016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118893 3.235241
2 0.210016 5.714835
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 -7.841450349491124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9917 %
Double Excitation Contribution : 11.0083 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.842655 |
| 1 1 | 2 2 | 46 | | -0.367753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122730 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188671
Printed all double excitations greater than 0.066358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8489 %
Double Excitation Contribution : 9.1511 %
||T1||/||T2|| : 3.1508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.211949 |
| 1 1 | 2 2 | 46 | | 0.643724 |
| 1 1 | 3 2 | 47 | | -0.624900 |
| 1 1 | 6 2 | 50 | | 0.215157 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073285 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.104502 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070604 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.073958 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086730 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.079125 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.069657 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.085002 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.086078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190629
Printed all double excitations greater than 0.060502
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118899 3.235402
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.932567817871778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9917 %
Double Excitation Contribution : 11.0083 %
||T1||/||T2|| : 2.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.842655 |
| 1 1 | 2 2 | 46 | | -0.367753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.112620 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099402 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.122730 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.109433 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097119 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.105225 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | -0.068094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188671
Printed all double excitations greater than 0.066358
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.214462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1040793141 2.8321422050
2 0.1975321158 5.3751222962
3 0.2144734085 5.8361183213
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.947387346033937
@@ 1 2 -7.853934544386548
@@ 1 3 -7.836993251670714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.0076 % / 1.4243 %
||T1||/||T2|| : 8.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.833539 |
| 1 1 | 2 2 | 46 | | -0.369875 |
| 1 1 | 3 2 | 47 | | -0.245367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0992 %
Double Excitation Contribution (+/-): 0.0021 % / 1.8987 %
||T1||/||T2|| : 7.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.403113 |
| 1 1 | 3 2 | 47 | | 0.801715 |
| 1 1 | 4 2 | 48 | | 0.243672 |
| 1 1 | 7 2 | 51 | | 0.233217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7250 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2719 %
||T1||/||T2|| : 6.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.498687 |
| 1 1 | 2 2 | 46 | | 0.635362 |
| 1 1 | 4 2 | 48 | | 0.374867 |
| 1 1 | 6 2 | 50 | | 0.296447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.054570 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.045151 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052702 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035627 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039169 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.034074 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034755 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030166
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= 0.214473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104079 2.832142
2 0.197532 5.375122
3 0.214473 5.836118
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 -7.836993251472336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.0076 % / 1.4243 %
||T1||/||T2|| : 8.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.833539 |
| 1 1 | 2 2 | 46 | | -0.369875 |
| 1 1 | 3 2 | 47 | | -0.245367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0992 %
Double Excitation Contribution (+/-): 0.0021 % / 1.8987 %
||T1||/||T2|| : 7.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.403113 |
| 1 1 | 3 2 | 47 | | 0.801715 |
| 1 1 | 4 2 | 48 | | 0.243672 |
| 1 1 | 7 2 | 51 | | 0.233217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7250 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2719 %
||T1||/||T2|| : 6.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.498687 |
| 1 1 | 2 2 | 46 | | 0.635362 |
| 1 1 | 4 2 | 48 | | 0.374867 |
| 1 1 | 6 2 | 50 | | 0.296447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.054570 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.045151 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.052702 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035627 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.039169 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.034074 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.034755 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030166
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= 0.197532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104079 2.832136
2 0.197532 5.375114
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 -7.853934835352555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.0076 % / 1.4243 %
||T1||/||T2|| : 8.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.833539 |
| 1 1 | 2 2 | 46 | | -0.369875 |
| 1 1 | 3 2 | 47 | | -0.245367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0992 %
Double Excitation Contribution (+/-): 0.0021 % / 1.8987 %
||T1||/||T2|| : 7.1840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | -0.403113 |
| 1 1 | 3 2 | 47 | | 0.801715 |
| 1 1 | 4 2 | 48 | | 0.243672 |
| 1 1 | 7 2 | 51 | | 0.233217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.056350 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045415 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030062 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029192 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030388 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.034651 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.045988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198090
Printed all double excitations greater than 0.027574
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104078 2.832103
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.947388771672908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.0076 % / 1.4243 %
||T1||/||T2|| : 8.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.833539 |
| 1 1 | 2 2 | 46 | | -0.369875 |
| 1 1 | 3 2 | 47 | | -0.245367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.035597 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.040193 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.048593 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027238 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.033083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.281660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558316519 4.2403949527
2 0.2354731082 6.4075492195
3 0.2816778629 7.6648445499
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.895635008234333
@@ 2 2 -7.815993551918352
@@ 2 3 -7.769788797293652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9461 %
Double Excitation Contribution : 11.0539 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.754938 |
| 2 1 | 2 2 | 26 | | 0.509630 |
| 2 1 | 3 2 | 27 | | -0.202078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.561065 |
| 2 1 | 2 2 | 26 | | 0.723812 |
| 2 1 | 4 2 | 28 | | 0.230347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0827 %
Double Excitation Contribution : 9.9173 %
||T1||/||T2|| : 3.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.915871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
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= 0.281678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155832 4.240395
2 0.235473 6.407549
3 0.281678 7.664845
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 -7.769788797612867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9461 %
Double Excitation Contribution : 11.0539 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.754938 |
| 2 1 | 2 2 | 26 | | 0.509630 |
| 2 1 | 3 2 | 27 | | -0.202078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.561065 |
| 2 1 | 2 2 | 26 | | 0.723812 |
| 2 1 | 4 2 | 28 | | 0.230347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0827 %
Double Excitation Contribution : 9.9173 %
||T1||/||T2|| : 3.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.915871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
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= 0.235473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155834 4.240454
2 0.235475 6.407589
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.815992103449286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9462 %
Double Excitation Contribution : 11.0538 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.754947 |
| 2 1 | 2 2 | 26 | | 0.509619 |
| 2 1 | 3 2 | 27 | | -0.202077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.561054 |
| 2 1 | 2 2 | 26 | | 0.723819 |
| 2 1 | 4 2 | 28 | | 0.230349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069906 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074851 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071375 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078496 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097776 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088502 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090295 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081931 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062998
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155837 4.240554
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.895629163033500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9462 %
Double Excitation Contribution : 11.0538 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.754947 |
| 2 1 | 2 2 | 26 | | 0.509619 |
| 2 1 | 3 2 | 27 | | -0.202077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.267246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452030493 3.9511759636
2 0.2325317242 6.3275100871
3 0.2672605667 7.2725299653
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.906263610838193
@@ 2 2 -7.818934936002287
@@ 2 3 -7.784206093436492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.733936 |
| 2 1 | 2 2 | 26 | | 0.552202 |
| 2 1 | 3 2 | 27 | | -0.311107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.647455 |
| 2 1 | 2 2 | 26 | | 0.672998 |
| 2 1 | 3 2 | 27 | | -0.199060 |
| 2 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2486 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.342357 |
| 2 1 | 3 2 | 27 | | 0.892642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.267261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145203 3.951176
2 0.232532 6.327510
3 0.267261 7.272530
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 -7.784206093159193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.733936 |
| 2 1 | 2 2 | 26 | | 0.552202 |
| 2 1 | 3 2 | 27 | | -0.311107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.647455 |
| 2 1 | 2 2 | 26 | | 0.672998 |
| 2 1 | 3 2 | 27 | | -0.199060 |
| 2 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2486 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.342357 |
| 2 1 | 3 2 | 27 | | 0.892642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.232532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145203 3.951165
2 0.232531 6.327494
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.818935519354396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.733937 |
| 2 1 | 2 2 | 26 | | 0.552201 |
| 2 1 | 3 2 | 27 | | -0.311106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.647452 |
| 2 1 | 2 2 | 26 | | 0.672999 |
| 2 1 | 3 2 | 27 | | -0.199061 |
| 2 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145202 3.951138
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.906265014519949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.733937 |
| 2 1 | 2 2 | 26 | | 0.552201 |
| 2 1 | 3 2 | 27 | | -0.311106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.281660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558316519 4.2403949527
2 0.2354731082 6.4075492195
3 0.2816778629 7.6648445499
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.895635008234332
@@ 3 2 -7.815993551918352
@@ 3 3 -7.769788797293654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9461 %
Double Excitation Contribution : 11.0539 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.754938 |
| 3 1 | 2 2 | 26 | | 0.509630 |
| 3 1 | 3 2 | 27 | | -0.202078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.561065 |
| 3 1 | 2 2 | 26 | | 0.723812 |
| 3 1 | 4 2 | 28 | | 0.230347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0827 %
Double Excitation Contribution : 9.9173 %
||T1||/||T2|| : 3.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.915871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
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= 0.281678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155832 4.240395
2 0.235473 6.407549
3 0.281678 7.664845
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 -7.769788797612869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9461 %
Double Excitation Contribution : 11.0539 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.754938 |
| 3 1 | 2 2 | 26 | | 0.509630 |
| 3 1 | 3 2 | 27 | | -0.202078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104833 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097918 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095271 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089249 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099456 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076157 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.561065 |
| 3 1 | 2 2 | 26 | | 0.723812 |
| 3 1 | 4 2 | 28 | | 0.230347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069908 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074852 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071376 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078497 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097775 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088501 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090294 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081930 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0827 %
Double Excitation Contribution : 9.9173 %
||T1||/||T2|| : 3.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.915871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.112312 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.119004 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.107327 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.121179 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.123134 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064737 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.078979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.189824
Printed all double excitations greater than 0.062984
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= 0.235473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155834 4.240454
2 0.235475 6.407589
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.815992103449285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9462 %
Double Excitation Contribution : 11.0538 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.754947 |
| 3 1 | 2 2 | 26 | | 0.509619 |
| 3 1 | 3 2 | 27 | | -0.202077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0783 %
Double Excitation Contribution : 9.9217 %
||T1||/||T2|| : 3.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.561054 |
| 3 1 | 2 2 | 26 | | 0.723819 |
| 3 1 | 4 2 | 28 | | 0.230349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069906 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074851 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.071375 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078496 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.097776 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088502 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.090295 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081931 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.093928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.189819
Printed all double excitations greater than 0.062998
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155837 4.240554
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.895629163033500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9462 %
Double Excitation Contribution : 11.0538 %
||T1||/||T2|| : 2.8367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.754947 |
| 3 1 | 2 2 | 26 | | 0.509619 |
| 3 1 | 3 2 | 27 | | -0.202077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.104834 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097919 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.095272 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089250 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.099457 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.076155 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.072331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188623
Printed all double excitations greater than 0.066495
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.267246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452030493 3.9511759636
2 0.2325317242 6.3275100871
3 0.2672605667 7.2725299653
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.906263610838193
@@ 3 2 -7.818934936002285
@@ 3 3 -7.784206093436493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.733936 |
| 3 1 | 2 2 | 26 | | 0.552202 |
| 3 1 | 3 2 | 27 | | -0.311107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.647455 |
| 3 1 | 2 2 | 26 | | 0.672998 |
| 3 1 | 3 2 | 27 | | -0.199060 |
| 3 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2486 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.342357 |
| 3 1 | 3 2 | 27 | | 0.892642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.267261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145203 3.951176
2 0.232532 6.327510
3 0.267261 7.272530
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 -7.784206093159197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.733936 |
| 3 1 | 2 2 | 26 | | 0.552202 |
| 3 1 | 3 2 | 27 | | -0.311107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032699 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.647455 |
| 3 1 | 2 2 | 26 | | 0.672998 |
| 3 1 | 3 2 | 27 | | -0.199060 |
| 3 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2486 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.342357 |
| 3 1 | 3 2 | 27 | | 0.892642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.056999 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049890 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.044823 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.042253 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.052526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.232532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145203 3.951165
2 0.232531 6.327494
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.818935519354395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.733937 |
| 3 1 | 2 2 | 26 | | 0.552201 |
| 3 1 | 3 2 | 27 | | -0.311106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5283 %
Double Excitation Contribution (+/-): 0.0041 % / 2.4676 %
||T1||/||T2|| : 6.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.647452 |
| 3 1 | 2 2 | 26 | | 0.672999 |
| 3 1 | 3 2 | 27 | | -0.199061 |
| 3 1 | 4 2 | 28 | | 0.227646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042411 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042297 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037273 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.041414 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046915 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.043157 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.041667 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.038002 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.037193 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.041007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031443
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145202 3.951138
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.906265014519949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution (+/-): 0.0064 % / 2.1486 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.733937 |
| 3 1 | 2 2 | 26 | | 0.552201 |
| 3 1 | 3 2 | 27 | | -0.311106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.045155 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043289 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040454 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.040079 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.045124 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.032698 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030074 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.030238 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.030254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029360
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.549424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801529621 7.6233498890
2 0.5258946815 14.3103222334
3 0.5488011125 14.9336379260
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.771313698070605
@@ 4 2 -7.525571978619521
@@ 4 3 -7.502665547701468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9247 %
Double Excitation Contribution : 10.0753 %
||T1||/||T2|| : 2.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.939641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0499 %
Double Excitation Contribution : 60.9501 %
||T1||/||T2|| : 0.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.305183 |
| 4 1 | 3 2 | 14 | | 0.535167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242666 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233427 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226629 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233427 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202465 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216692 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226629 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216692 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.124980
Printed all double excitations greater than 0.156141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5317 %
Double Excitation Contribution : 27.4683 %
||T1||/||T2|| : 1.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.845463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.170874 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139359 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144541 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139359 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144541 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.122992 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110459 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.113625 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.111143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.170331
Printed all double excitations greater than 0.104820
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= 0.548801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280153 7.623350
2 0.525895 14.310329
3 0.548801 14.933640
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 -7.502665453507971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9247 %
Double Excitation Contribution : 10.0753 %
||T1||/||T2|| : 2.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.939641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0502 %
Double Excitation Contribution : 60.9498 %
||T1||/||T2|| : 0.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.305188 |
| 4 1 | 3 2 | 14 | | 0.535168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242665 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233426 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226628 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233426 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202464 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216691 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226628 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216691 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.124980
Printed all double excitations greater than 0.156141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5314 %
Double Excitation Contribution : 27.4686 %
||T1||/||T2|| : 1.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.845461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.170875 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.139360 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144542 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.139360 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144542 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.122992 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110459 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.113624 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.111143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.170331
Printed all double excitations greater than 0.104821
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= 0.525895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280153 7.623364
2 0.525904 14.310588
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.525562225030162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9247 %
Double Excitation Contribution : 10.0753 %
||T1||/||T2|| : 2.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.939641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124125 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118605 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112410 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109976 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122630 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066217 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189657
Printed all double excitations greater than 0.063483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0502 %
Double Excitation Contribution : 60.9498 %
||T1||/||T2|| : 0.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.305188 |
| 4 1 | 3 2 | 14 | | 0.535168 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.242665 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.233426 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.226628 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.233426 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.202464 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.216691 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.226628 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.216691 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.181181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9044
Printed all single excitations greater than 0.124980
Printed all double excitations greater than 0.156141
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280158 7.623498
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.771308270933315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9298 %
Double Excitation Contribution : 10.0702 %
||T1||/||T2|| : 2.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.939668 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.124059 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118569 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.112387 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.109952 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.122619 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.066215 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.078122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.189663
Printed all double excitations greater than 0.063467
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.560313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2800129068 7.6195387920
2 0.5417903127 14.7428643592
3 0.5603107960 15.2468323480
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.771453753313047
@@ 4 2 -7.509676347496610
@@ 4 3 -7.491155864122877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4266 %
Double Excitation Contribution (+/-): 0.0028 % / 2.5706 %
||T1||/||T2|| : 6.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2884 %
Double Excitation Contribution (+/-): 0.0044 % / 2.7073 %
||T1||/||T2|| : 5.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.798168 |
| 4 1 | 3 2 | 14 | | -0.561283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4753 %
Double Excitation Contribution (+/-): 0.0036 % / 2.5211 %
||T1||/||T2|| : 6.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.564922 |
| 4 1 | 3 2 | 14 | | 0.805387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037727 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035658 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034602 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032599 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036929 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049915 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046817 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.044151 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042339 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.047142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031778
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= 0.560311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280013 7.619539
2 0.541790 14.742864
3 0.560311 15.246832
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 -7.491155864158477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4266 %
Double Excitation Contribution (+/-): 0.0028 % / 2.5706 %
||T1||/||T2|| : 6.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2884 %
Double Excitation Contribution (+/-): 0.0044 % / 2.7073 %
||T1||/||T2|| : 5.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.798168 |
| 4 1 | 3 2 | 14 | | -0.561283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4753 %
Double Excitation Contribution (+/-): 0.0036 % / 2.5211 %
||T1||/||T2|| : 6.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.564922 |
| 4 1 | 3 2 | 14 | | 0.805387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037727 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035658 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034602 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.032599 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.036929 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.049915 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046817 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.044151 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.042339 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.047142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031778
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= 0.541790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280012 7.619527
2 0.541790 14.742855
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 -7.509676698876146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4266 %
Double Excitation Contribution (+/-): 0.0028 % / 2.5706 %
||T1||/||T2|| : 6.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2884 %
Double Excitation Contribution (+/-): 0.0044 % / 2.7073 %
||T1||/||T2|| : 5.9898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.798168 |
| 4 1 | 3 2 | 14 | | -0.561283 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.052874 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.048730 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.048765 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043996 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.049472 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034335 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036412 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.033173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032934
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280007 7.619365
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.771460134741575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4266 %
Double Excitation Contribution (+/-): 0.0028 % / 2.5706 %
||T1||/||T2|| : 6.1530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.063796 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060984 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.057283 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.056664 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.063402 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.034174 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.040564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032084
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9815698928
Total MP2 energy: -8.0388647239
Total CC2 energy: -8.0390383089
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1285820 | 3.49890 | 28220.495 | 95.15 |
| ^1A1 | 2 | 0.2169321 | 5.90302 | 47611.103 | 95.66 |
| ^1A1 | 3 | 0.2314488 | 6.29804 | 50797.139 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1077556 | 2.93218 | 23649.619 | 99.46 |
| ^3A1 | 2 | 0.2016607 | 5.48747 | 44259.407 | 99.22 |
| ^3A1 | 3 | 0.2192172 | 5.96520 | 48112.607 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1651244 | 4.49326 | 36240.622 | 94.70 |
| ^1B1 | 2 | 0.2423560 | 6.59484 | 53191.002 | 95.06 |
| ^1B1 | 3 | 0.2901884 | 7.89643 | 63688.982 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1525582 | 4.15132 | 33482.644 | 99.31 |
| ^3B1 | 2 | 0.2386834 | 6.49491 | 52384.946 | 98.87 |
| ^3B1 | 3 | 0.2738622 | 7.45217 | 60105.808 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1651244 | 4.49326 | 36240.622 | 94.70 |
| ^1B2 | 2 | 0.2423560 | 6.59484 | 53191.002 | 95.06 |
| ^1B2 | 3 | 0.2901884 | 7.89643 | 63688.982 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1525582 | 4.15132 | 33482.644 | 99.31 |
| ^3B2 | 2 | 0.2386834 | 6.49491 | 52384.946 | 98.87 |
| ^3B2 | 3 | 0.2738622 | 7.45217 | 60105.808 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2876085 | 7.82623 | 63122.772 | 95.05 |
| ^1A2 | 2 | 0.5498637 | 14.96255 | 120681.124 | 94.22 |
| ^1A2 | 3 | 0.5706020 | 15.52687 | 125232.655 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2888499 | 7.86001 | 63395.221 | 99.02 |
| ^3A2 | 2 | 0.5519392 | 15.01903 | 121136.657 | 99.05 |
| ^3A2 | 3 | 0.5692708 | 15.49065 | 124940.487 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9104562708
2 ^1A1 -7.8221061591
3 ^1A1 -7.8075895127
1 ^3A1 -7.9312827138
2 ^3A1 -7.8373776105
3 ^3A1 -7.8198211394
1 ^1B1 -7.8739138816
2 ^1B1 -7.7966822697
3 ^1B1 -7.7488499533
1 ^3B1 -7.8864801556
2 ^3B1 -7.8003549321
3 ^3B1 -7.7651760957
1 ^1B2 -7.8739138816
2 ^1B2 -7.7966822697
3 ^1B2 -7.7488499533
1 ^3B2 -7.8864801556
2 ^3B2 -7.8003549321
3 ^3B2 -7.7651760957
1 ^1A2 -7.7514297954
2 ^1A2 -7.4891746438
3 ^1A2 -7.4684363443
1 ^3A2 -7.7501884241
2 ^3A2 -7.4870990826
3 ^3A2 -7.4697675581
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0390383089
Total CCSD energy: -8.0513432725
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1191865 | 3.24323 | 26158.416 | 89.21 |
| ^1A1 | 2 | 0.2100023 | 5.71445 | 46090.171 | 90.93 |
| ^1A1 | 3 | 0.2249895 | 6.12227 | 49379.477 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1041144 | 2.83310 | 22850.479 | 98.59 |
| ^3A1 | 2 | 0.1974931 | 5.37406 | 43344.725 | 98.12 |
| ^3A1 | 3 | 0.2144617 | 5.83580 | 47068.913 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1559654 | 4.24403 | 34230.451 | 89.10 |
| ^1B1 | 2 | 0.2355296 | 6.40909 | 51692.766 | 90.20 |
| ^1B1 | 3 | 0.2816595 | 7.66435 | 61817.118 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1452476 | 3.95239 | 31878.154 | 97.88 |
| ^3B1 | 2 | 0.2325384 | 6.32769 | 51036.287 | 97.56 |
| ^3B1 | 3 | 0.2672458 | 7.27213 | 58653.676 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1559654 | 4.24403 | 34230.451 | 89.10 |
| ^1B2 | 2 | 0.2355296 | 6.40909 | 51692.766 | 90.20 |
| ^1B2 | 3 | 0.2816595 | 7.66435 | 61817.118 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1452476 | 3.95239 | 31878.154 | 97.88 |
| ^3B2 | 2 | 0.2325384 | 6.32769 | 51036.287 | 97.56 |
| ^3B2 | 3 | 0.2672458 | 7.27213 | 58653.676 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2801467 | 7.62318 | 61485.099 | 90.03 |
| ^1A2 | 2 | 0.5276734 | 14.35872 | 115810.919 | 43.63 |
| ^1A2 | 3 | 0.5494241 | 14.95059 | 120584.641 | 71.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2799869 | 7.61883 | 61450.026 | 97.46 |
| ^3A2 | 2 | 0.5418263 | 14.74384 | 118917.135 | 97.33 |
| ^3A2 | 3 | 0.5603126 | 15.24688 | 122974.400 | 97.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9321567584
2 ^1A1 -7.8413409999
3 ^1A1 -7.8263538165
1 ^3A1 -7.9472288291
2 ^3A1 -7.8538501703
3 ^3A1 -7.8368815234
1 ^1B1 -7.8953778622
2 ^1B1 -7.8158137000
3 ^1B1 -7.7696837568
1 ^3B1 -7.9060957128
2 ^3B1 -7.8188048353
3 ^3B1 -7.7840974563
1 ^1B2 -7.8953778622
2 ^1B2 -7.8158137000
3 ^1B2 -7.7696837568
1 ^3B2 -7.9060957128
2 ^3B2 -7.8188048353
3 ^3B2 -7.7840974563
1 ^1A2 -7.7711965464
2 ^1A2 -7.5236698944
3 ^1A2 -7.5019192186
1 ^3A2 -7.7713563517
2 ^3A2 -7.5095169344
3 ^3A2 -7.4910306731
Total SCF energy: -7.9815698928
Total RSTAR energy: -8.0513432725
Total CC3 energy: -8.0514666602
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1188988 | 3.23540 | 26095.279 | 88.99 |
| ^1A1 | 2 | 0.2100163 | 5.71483 | 46093.252 | 90.85 |
| ^1A1 | 3 | 0.2249528 | 6.12128 | 49371.440 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1040779 | 2.83210 | 22842.456 | 98.57 |
| ^3A1 | 2 | 0.1975318 | 5.37511 | 43353.224 | 98.10 |
| ^3A1 | 3 | 0.2144734 | 5.83612 | 47071.472 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1558375 | 4.24055 | 34202.377 | 88.95 |
| ^1B1 | 2 | 0.2354746 | 6.40759 | 51680.691 | 90.08 |
| ^1B1 | 3 | 0.2816779 | 7.66484 | 61821.144 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1452016 | 3.95114 | 31868.077 | 97.84 |
| ^3B1 | 2 | 0.2325311 | 6.32749 | 51034.686 | 97.53 |
| ^3B1 | 3 | 0.2672606 | 7.27253 | 58656.914 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1558375 | 4.24055 | 34202.377 | 88.95 |
| ^1B2 | 2 | 0.2354746 | 6.40759 | 51680.691 | 90.08 |
| ^1B2 | 3 | 0.2816779 | 7.66484 | 61821.144 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1452016 | 3.95114 | 31868.077 | 97.84 |
| ^3B2 | 2 | 0.2325311 | 6.32749 | 51034.686 | 97.53 |
| ^3B2 | 3 | 0.2672606 | 7.27253 | 58656.914 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2801584 | 7.62350 | 61487.659 | 89.93 |
| ^1A2 | 2 | 0.5259044 | 14.31059 | 115422.681 | 39.05 |
| ^1A2 | 3 | 0.5488012 | 14.93364 | 120447.941 | 72.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2800065 | 7.61937 | 61454.328 | 97.43 |
| ^3A2 | 2 | 0.5417900 | 14.74285 | 118909.151 | 97.29 |
| ^3A2 | 3 | 0.5603108 | 15.24683 | 122974.004 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9325678179
2 ^1A1 -7.8414503495
3 ^1A1 -7.8265138269
1 ^3A1 -7.9473887717
2 ^3A1 -7.8539348354
3 ^3A1 -7.8369932515
1 ^1B1 -7.8956291630
2 ^1B1 -7.8159921034
3 ^1B1 -7.7697887976
1 ^3B1 -7.9062650145
2 ^3B1 -7.8189355194
3 ^3B1 -7.7842060932
1 ^1B2 -7.8956291630
2 ^1B2 -7.8159921034
3 ^1B2 -7.7697887976
1 ^3B2 -7.9062650145
2 ^3B2 -7.8189355194
3 ^3B2 -7.7842060932
1 ^1A2 -7.7713082709
2 ^1A2 -7.5255622250
3 ^1A2 -7.5026654535
1 ^3A2 -7.7714601347
2 ^3A2 -7.5096766989
3 ^3A2 -7.4911558642
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2644.243 670.113
Date and time (Linux) : Sat Jan 18 07:59:08 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 44 minutes 8 seconds
Total wall time used in DALTON: 11 minutes 11 seconds
Date and time (Linux) : Sat Jan 18 07:59:08 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink