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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare109
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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 -0.38937234 Isotope 1
1 : 0.00000000 0.00000000 2.71062766 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 -0.3893723446
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554
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 : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.371477 0.000000 1.000000 0.000000
IC 2.371477 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213107.26 MHz ( 7.108493 cm-1)
@ Nuclear repulsion energy : 0.967741935484 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 1.54251062 3.92067068 13.07794967
Time used in DERHAM is 0.10 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.50 seconds
Total CPU time used in HERMIT: 2.83 seconds
Total wall time used in HERMIT: 0.73 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
-2.482649 -0.579802 -0.170265 -0.071283
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.85 seconds
WALL time used in FORMSUP is 0.29 seconds
@ 1 -7.93644204657 7.50D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.964267
@ MULPOP Li 0.65; H -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98339822739 1.56D-01 -4.70D-02 2 0 0 0
Virial theorem: -V/T = 1.995543
@ MULPOP Li 0.43; H -0.43;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98696656928 2.41D-02 -3.57D-03 2 0 0 0
Virial theorem: -V/T = 2.001232
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98709583045 3.56D-03 -1.29D-04 2 0 0 0
Virial theorem: -V/T = 2.001714
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 5 -7.98710060790 7.84D-04 -4.78D-06 2 0 0 0
Virial theorem: -V/T = 2.001654
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.98710094795 1.80D-04 -3.40D-07 2 0 0 0
Virial theorem: -V/T = 2.001637
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.98710096752 3.81D-05 -1.96D-08 2 0 0 0
Virial theorem: -V/T = 2.001633
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.98710096836 2.77D-06 -8.39D-10 2 0 0 0
Virial theorem: -V/T = 2.001632
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.98710096836 2.75D-07 -2.77D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.987100968361 2.75D-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 -2.44930716 -0.29922167 -0.00538980 0.05201170 0.05763227
0.14145164 0.16667795 0.17569841 0.22494956 0.32783945
0.39348197 0.41116979 0.45498574 0.50571645 0.55234511
0.65901063 0.74523125 0.81300338 0.96349374 0.99056469
1.23756712 1.23780297
2 B1 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
3 B2 0.02904272 0.09890633 0.17426595 0.27905649 0.45715439
0.48633769 0.49222019 0.65350372 0.95387149 1.00176755
1.24096929 1.29323918 1.34198448 1.45233747 1.49568259
1.97244965 2.32970006 3.13462417 4.30597758 4.90517106
4 A2 0.16667795 0.45498574 0.50571645 0.99056469 1.23756712
1.23780297 1.35427555 1.96771559 2.56742458 6.33695473
8.52483314
E(LUMO) : -0.00538980 au (symmetry 1)
- E(HOMO) : -0.29922167 au (symmetry 1)
------------------------------------------
gap : 0.29383187 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.371 0.422
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.987100968361
@ Nuclear repulsion: 0.967741935484
@ Electronic energy: -8.954842903845
@ Final gradient norm: 0.000000274821
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
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 1.0025 -0.0057 -0.0071 0.0571 -0.0042 -0.0393 -0.0000
2 Li :s 0.0093 0.1765 -0.1011 -0.0220 -0.0604 -0.0611 -0.0000
3 Li :s 0.0246 0.0479 -8.5237 36.2474 1.4067 -24.8591 -0.0000
4 Li :s -0.0063 0.3996 15.0025 -64.6025 -2.1416 43.0178 0.0000
5 Li :s 0.0004 0.0289 -2.2488 6.7442 -0.1384 -3.1551 -0.0000
6 Li :pz -0.0214 0.0615 0.0327 0.0256 0.0364 0.0126 -0.0000
7 Li :pz 0.0364 0.1358 0.0821 0.0372 -0.0094 -0.1995 -0.0000
8 Li :pz 0.0026 0.0663 0.0341 0.4045 1.6311 0.9539 0.0000
9 Li :pz -0.0007 0.0085 0.4855 -0.0358 -1.5987 -0.5809 -0.0000
10 Li :dxx -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 -0.4004
11 Li :dyy -0.0002 -0.0040 0.0280 -0.0579 -0.0451 0.2004 0.4004
12 Li :dzz -0.0019 0.0099 -0.0059 -0.0965 0.1085 -0.2899 -0.0000
13 Li :dxx -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 1.7954
14 Li :dyy -0.0054 -0.0113 -0.1330 0.2994 0.2047 -0.9212 -1.7954
15 Li :dzz -0.0069 -0.0045 0.0034 0.4704 -0.3819 1.3189 0.0000
16 Li :dxx 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 -0.9006
17 Li :dyy 0.0006 -0.0366 -1.6210 7.0951 0.1481 -4.5005 0.9006
18 Li :dzz 0.0003 -0.0213 -1.7114 6.9927 0.5096 -5.7953 -0.0000
19 Li :fxxz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 -0.0139
20 Li :fyyz -0.0023 -0.0020 -0.0007 0.0034 0.0146 0.0168 0.0139
21 Li :fzzz -0.0033 0.0037 -0.0024 0.0047 0.0257 0.0163 0.0000
22 Li :fxxz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 0.0434
23 Li :fyyz -0.0032 -0.0042 0.0077 -0.0070 -0.0603 -0.0686 -0.0434
24 Li :fzzz -0.0034 -0.0013 0.0036 -0.0048 -0.0347 -0.0458 -0.0000
25 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 -0.1368
26 Li :g500 0.0006 0.0001 0.0132 -0.0155 -0.0309 0.1201 0.0000
27 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 -0.1365
28 Li :g500 0.0003 0.0000 0.0066 -0.0077 -0.0154 0.0600 0.1368
29 Li :g500 0.0008 0.0003 0.0025 -0.0290 0.0144 -0.0491 0.1365
30 Li :g500 0.0002 0.0017 -0.0051 -0.0205 0.0355 -0.1092 -0.0000
31 H :s 0.0061 0.7641 0.1221 0.0086 0.1466 -0.1811 0.0000
32 H :s -0.0007 -0.0311 -0.0013 -0.0029 -0.0182 0.0491 0.0000
33 H :s 0.0048 -0.1222 -0.0112 0.0022 -0.0254 -0.1612 -0.0000
34 H :s -0.0000 0.0401 0.0987 -0.0297 -0.5470 0.4511 0.0000
35 H :pz 0.0012 0.0005 0.0043 -0.0024 -0.0089 0.0235 -0.0000
36 H :pz -0.0050 -0.0091 -0.0161 0.0103 0.0298 -0.0886 0.0000
37 H :pz -0.0027 0.0011 -0.0053 0.0069 0.0633 0.0496 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0857 0.0301 -0.0336 -0.0065 0.0182
2 Li :s 0.3403 0.0217 -0.0413 0.1564 0.2784
3 Li :s 62.0780 3.8583 -26.2106 -49.7940 -48.4483
4 Li :s -106.2960 -10.7590 40.0492 88.9946 83.3080
5 Li :s 6.9957 0.9175 -1.9349 -4.3988 -3.9693
6 Li :pz -0.0242 0.0474 -0.0919 -0.0135 0.0078
7 Li :pz -0.2980 -0.0424 -2.1416 0.7408 -0.1572
8 Li :pz 0.7334 -4.6224 -1.3356 1.1885 -1.1447
9 Li :pz -0.2838 1.1725 -0.1432 -0.0969 0.2473
10 Li :dxx -0.0135 0.1512 0.0775 0.1359 -0.4780
11 Li :dyy -0.0135 0.1512 0.0775 0.1359 -0.4780
12 Li :dzz -0.1772 -0.3875 -0.2685 -0.6979 0.4419
13 Li :dxx 0.1271 -0.6808 -0.3943 -0.7604 2.1479
14 Li :dyy 0.1271 -0.6808 -0.3943 -0.7604 2.1479
15 Li :dzz 0.9587 1.4345 1.2361 3.2717 -2.3228
16 Li :dxx 12.4432 1.4567 -4.8081 -10.7764 -10.8121
17 Li :dyy 12.4432 1.4567 -4.8081 -10.7764 -10.8121
18 Li :dzz 12.0642 -0.5991 -6.8232 -10.9550 -10.0907
19 Li :fxxz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
20 Li :fyyz 0.0137 -0.0350 0.0505 -0.0215 -0.0209
21 Li :fzzz 0.0221 -0.0548 0.0626 -0.0254 -0.0277
22 Li :fxxz -0.0645 0.1588 -0.1448 0.0239 0.0820
23 Li :fyyz -0.0645 0.1588 -0.1448 0.0239 0.0820
24 Li :fzzz -0.0388 0.0370 -0.2384 0.0493 0.0740
25 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
26 Li :g500 0.0289 0.1072 0.0413 0.0848 -0.3449
27 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
28 Li :g500 0.0145 0.0536 0.0207 0.0424 -0.1725
29 Li :g500 -0.0334 -0.0561 -0.0785 -0.2123 -0.0144
30 Li :g500 -0.0436 -0.1269 -0.1059 -0.2563 0.1561
31 H :s -0.0367 0.3983 0.3024 0.1284 -0.1550
32 H :s 0.0040 0.0884 0.1199 -0.0038 0.0095
33 H :s -0.0637 -0.5271 -0.9684 0.4284 -0.2287
34 H :s -0.1841 5.2237 6.9106 -3.5781 1.6297
35 H :pz -0.0060 -0.0613 -0.1609 0.1824 -0.0788
36 H :pz 0.0180 0.2271 0.6170 -0.6897 0.2849
37 H :pz 0.0378 -0.3811 -0.3453 0.3373 -0.2275
41 H :dxx -0.0002 0.0429 0.0606 -0.0249 0.0148
42 H :dyy -0.0002 0.0429 0.0606 -0.0249 0.0148
43 H :dzz -0.0056 0.0553 0.0480 -0.0389 0.0317
44 H :fxxz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
45 H :fyyz -0.0018 -0.0232 -0.0611 0.0679 -0.0290
46 H :fzzz -0.0023 -0.0220 -0.0611 0.0707 -0.0298
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
2 Li :px 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
3 Li :px -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
4 Li :px 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
5 Li :dxz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
6 Li :dxz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
7 Li :dxz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
8 Li :fxxx -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
9 Li :fxyy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
10 Li :fxzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
11 Li :fxxx 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
12 Li :fxyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
13 Li :fxzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 -0.0000 -0.3332
17 H :px -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
18 H :px 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
19 H :px 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
21 H :dxz -0.0019 0.0001 -0.0082 0.0071 0.0046 -0.0000 -0.0249
22 H :fxxx -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
23 H :fxyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
24 H :fxzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
Orbital 8 9 10
1 Li :px -0.3412 -0.0042 -0.0495
2 Li :px 0.1846 -0.5435 -0.3787
3 Li :px -2.3636 0.1752 -0.0354
4 Li :px 0.6403 -0.0349 0.0084
5 Li :dxz 0.1409 1.4777 -2.7811
6 Li :dxz -0.3172 -6.3685 10.0635
7 Li :dxz 0.0225 0.5876 -1.3359
8 Li :fxxx -0.1723 -0.0013 -0.0107
9 Li :fxyy -0.1723 -0.0013 -0.0107
10 Li :fxzz -0.1847 -0.0060 0.1037
11 Li :fxxx 0.4781 0.0800 0.0762
12 Li :fxyy 0.4781 0.0800 0.0762
13 Li :fxzz 0.5136 -0.6207 -0.2297
14 Li :g500 0.0367 0.4796 -0.9743
15 Li :g500 0.0367 0.4796 -0.9743
16 Li :g500 0.0382 0.5013 -0.9780
17 H :px -0.0223 0.9944 0.3288
18 H :px 0.0854 -3.6606 -1.2182
19 H :px -0.0604 2.6560 0.9260
21 H :dxz -0.0090 -0.0003 -0.0244
22 H :fxxx -0.0086 0.3682 0.1234
23 H :fxyy -0.0086 0.3682 0.1234
24 H :fxzz -0.0071 0.3705 0.1208
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0206 0.0710 -0.0267 -0.1025 -0.0278 0.0000 0.0218
2 Li :py 0.1764 -0.2796 -0.0618 -1.6727 -0.1643 -0.0000 0.1126
3 Li :py -0.4385 2.1076 -0.2537 2.8258 0.1630 -0.0000 0.0152
4 Li :py 1.2044 -1.3426 0.0985 -0.9816 -0.0456 0.0000 -0.0098
5 Li :dyz -0.0909 -0.0982 -0.7972 -0.0950 1.5945 -0.0000 -0.9688
6 Li :dyz 0.3998 0.4106 3.5759 0.5311 -7.3425 0.0000 4.5827
7 Li :dyz -0.1987 -0.3104 -1.7532 -0.0728 1.6164 -0.0000 -0.8641
8 Li :fxxy -0.0086 0.0294 0.0041 0.0755 0.0327 -0.2436 0.0604
9 Li :fyyy -0.0086 0.0294 0.0041 0.0755 0.0327 0.0812 0.0604
10 Li :fyzz -0.0103 0.0266 -0.0278 0.0886 -0.1022 0.0000 -0.2201
11 Li :fxxy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 0.7876 -0.1962
12 Li :fyyy 0.0215 -0.0652 -0.0140 -0.1897 -0.1140 -0.2625 -0.1962
13 Li :fyzz 0.0255 -0.0569 0.0804 -0.2290 0.4615 0.0000 0.7507
14 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 -0.0201 -0.3374
15 Li :g500 -0.0313 -0.0321 -0.2725 -0.0345 0.5554 0.0067 -0.3374
16 Li :g500 -0.0312 -0.0320 -0.2716 -0.0361 0.5612 0.0000 -0.3332
17 H :py -0.0003 0.0033 -0.0088 0.0061 -0.0523 -0.0000 -0.1136
18 H :py 0.0036 -0.0079 0.0257 -0.0282 0.1861 0.0000 0.4549
19 H :py 0.0028 0.0136 -0.0409 0.0137 -0.1727 -0.0000 -0.3063
21 H :dyz -0.0019 0.0001 -0.0082 0.0071 0.0046 0.0000 -0.0249
22 H :fxxy -0.0002 0.0011 -0.0026 0.0027 -0.0202 -0.0000 -0.0442
23 H :fyyy -0.0002 0.0011 -0.0026 0.0027 -0.0202 0.0000 -0.0442
24 H :fyzz -0.0002 0.0009 -0.0028 0.0016 -0.0161 -0.0000 -0.0402
Orbital 8 9 10
1 Li :py -0.3412 -0.0042 -0.0495
2 Li :py 0.1846 -0.5435 -0.3787
3 Li :py -2.3636 0.1752 -0.0354
4 Li :py 0.6403 -0.0349 0.0084
5 Li :dyz 0.1409 1.4777 -2.7811
6 Li :dyz -0.3172 -6.3685 10.0635
7 Li :dyz 0.0225 0.5876 -1.3359
8 Li :fxxy -0.1723 -0.0013 -0.0107
9 Li :fyyy -0.1723 -0.0013 -0.0107
10 Li :fyzz -0.1847 -0.0060 0.1037
11 Li :fxxy 0.4781 0.0800 0.0762
12 Li :fyyy 0.4781 0.0800 0.0762
13 Li :fyzz 0.5136 -0.6207 -0.2297
14 Li :g500 0.0367 0.4796 -0.9743
15 Li :g500 0.0367 0.4796 -0.9743
16 Li :g500 0.0382 0.5013 -0.9780
17 H :py -0.0223 0.9944 0.3288
18 H :py 0.0854 -3.6606 -1.2182
19 H :py -0.0604 2.6560 0.9260
21 H :dyz -0.0090 -0.0003 -0.0244
22 H :fxxy -0.0086 0.3682 0.1234
23 H :fyyy -0.0086 0.3682 0.1234
24 H :fyzz -0.0071 0.3705 0.1208
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8008 -1.6840 -0.7968 3.0955 0.0000 -0.0914 0.2374
2 Li :dxy 3.5909 7.8002 3.7590 -11.5142 -0.0000 0.3568 -0.8589
3 Li :dxy -1.8013 -1.6665 -0.7341 1.4464 0.0000 -0.0406 0.0907
4 Li :fxyz -0.0279 0.1544 -0.3659 -0.1458 0.0000 -0.4246 1.5277
5 Li :fxyz 0.0868 -0.5825 1.1437 0.0828 -0.0000 0.3223 -0.9788
6 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 0.2887 -0.1400 0.0559
7 Li :g500 -0.2736 -0.5878 -0.2766 1.0738 -0.2887 -0.1400 0.0559
8 Li :g500 -0.2730 -0.5784 -0.3060 1.0792 -0.0000 0.6072 0.2505
10 H :dxy -0.0014 0.0051 -0.0055 -0.0020 -0.0000 -0.0364 0.0265
11 H :fxyz -0.0004 0.0007 -0.0036 0.0007 -0.0000 0.0157 0.0104
Orbital 8 9 10
1 Li :dxy -0.8272 -0.0566 0.1055
2 Li :dxy 9.9416 0.2200 -0.2914
3 Li :dxy -0.9608 -0.0105 0.0299
4 Li :fxyz 0.0039 -0.3154 0.1890
5 Li :fxyz -0.0074 -0.0273 -0.1009
6 Li :g500 -1.0976 0.0068 0.0174
7 Li :g500 -1.0976 0.0068 0.0174
8 Li :g500 -1.1012 -0.3328 0.1023
9 H :dxy -0.0008 -0.1533 -0.0502
10 H :dxy 0.0074 1.2419 -0.0700
11 H :fxyz -0.0033 0.0095 1.0124
Total CPU time used in SIRIUS : 1.46 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4493
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0161908477490762
Iter. 1: Coupled cluster CC2 energy : -8.0161867984714110
Iter. 2: Coupled cluster CC2 energy : -8.0162872021199281
Iter. 3: Coupled cluster CC2 energy : -8.0162932585667779
Iter. 4: Coupled cluster CC2 energy : -8.0162912641840443
Iter. 5: Coupled cluster CC2 energy : -8.0162918094846738
Iter. 6: Coupled cluster CC2 energy : -8.0162919494630867
Iter. 7: Coupled cluster CC2 energy : -8.0162919263307266
Iter. 8: Coupled cluster CC2 energy : -8.0162919277911797
CC2 energy converged to within 0.10D-07 is -8.016291927791
Final 2-norm of the CC vector function: 2.72648131D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total MP2 energy: -8.0161908477
Total CC2 energy: -8.0162919278
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414505407 3.8490650100
2 0.2263236406 6.1585795398
3 0.2424031384 6.5961249326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.874841387078487
@@ 1 2 -7.789968287203315
@@ 1 3 -7.773888789396060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6191 %
Double Excitation Contribution : 4.3809 %
||T1||/||T2|| : 4.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.866725 |
| 1 1 | 2 1 | 2 | | 0.342151 |
| 1 1 | 3 1 | 3 | | 0.240821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.084402 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.046751 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.101188 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061225 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.063077 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.049910 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.042838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6805 %
Double Excitation Contribution : 4.3195 %
||T1||/||T2|| : 4.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.214601 |
| 1 1 | 2 1 | 2 | | 0.793906 |
| 1 1 | 3 1 | 3 | | -0.469120 |
| 1 1 | 6 1 | 6 | | -0.210126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.072458 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.056571 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.083731 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054224 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.071204 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.056142 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.043010 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.042906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0950 %
Double Excitation Contribution : 3.9050 %
||T1||/||T2|| : 4.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.395699 |
| 1 1 | 2 1 | 2 | | 0.342178 |
| 1 1 | 3 1 | 3 | | 0.800349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048614 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.040247 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.079545 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.060265 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.071198 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039522
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222905485 3.3276951008
2 0.2108094928 5.7364181042
3 0.2343343957 6.3765632744
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.894001379277636
@@ 1 2 -7.805482434971700
@@ 1 3 -7.781957532112377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4818 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5182 %
||T1||/||T2|| : 13.8557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.820614 |
| 1 1 | 2 1 | 2 | | 0.285912 |
| 1 1 | 3 1 | 3 | | 0.370494 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022873 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.025959 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.026116 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.023848 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019844 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.014614 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.019255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.014397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2684 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7316 %
||T1||/||T2|| : 11.6483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.610493 |
| 1 1 | 3 1 | 3 | | 0.646563 |
| 1 1 | 4 1 | 4 | | -0.217334 |
| 1 1 | 7 1 | 7 | | 0.269499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023649 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033248 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027466 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022986 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.024531 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.021474 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.020522 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.021439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8882 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1118 %
||T1||/||T2|| : 9.4310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.536347 |
| 1 1 | 2 1 | 2 | | 0.602168 |
| 1 1 | 3 1 | 3 | | 0.405501 |
| 1 1 | 4 1 | 4 | | -0.236906 |
| 1 1 | 6 1 | 6 | | -0.286147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030206 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.053290 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032264 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029173 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021895 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027842 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021891 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.024173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1769653543 4.8154722472
2 0.2541190998 6.9149324609
3 0.3007197388 8.1830003534
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.839326573508153
@@ 2 2 -7.762172827948871
@@ 2 3 -7.715572188941494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1622 %
Double Excitation Contribution : 4.8378 %
||T1||/||T2|| : 4.4352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.786964 |
| 2 1 | 2 1 | 2 | | 0.525001 |
| 2 1 | 3 1 | 3 | | -0.197308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.080712 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079650 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066648 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.062387 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052645 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.055596 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.048564 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3844 %
Double Excitation Contribution : 4.6156 %
||T1||/||T2|| : 4.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.564076 |
| 2 1 | 2 1 | 2 | | 0.756036 |
| 2 1 | 4 1 | 4 | | -0.235069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058118 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065186 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043704 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.055728 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.043369 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.071015 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072569 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.059022 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.058054 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.049669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8601 %
Double Excitation Contribution : 4.1399 %
||T1||/||T2|| : 4.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.068417 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.082025 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065584 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086246 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.064259 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040693
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614920234 4.3944214968
2 0.2486651852 6.7665238947
3 0.2862024354 7.7879644324
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.854799904347098
@@ 2 2 -7.767626742571434
@@ 2 3 -7.730089492359782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3886 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6114 %
||T1||/||T2|| : 12.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.714344 |
| 2 1 | 2 1 | 2 | | 0.570497 |
| 2 1 | 3 1 | 3 | | -0.329857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025958 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028546 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021877 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025251 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.021049 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015651 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9425 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0575 %
||T1||/||T2|| : 9.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.682190 |
| 2 1 | 2 1 | 2 | | -0.631256 |
| 2 1 | 3 1 | 3 | | 0.239391 |
| 2 1 | 4 1 | 4 | | 0.229133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035275 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.038973 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028768 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.033526 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027834 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.027179 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028046 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.021408 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1624 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8376 %
||T1||/||T2|| : 10.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.409914 |
| 2 1 | 3 1 | 3 | | 0.875770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019230 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.022558 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018935 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021035 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034956 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.034092 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025915 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.025958 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018304
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1769653543 4.8154722472
2 0.2541190998 6.9149324609
3 0.3007197388 8.1830003534
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.839326573508148
@@ 3 2 -7.762172827948866
@@ 3 3 -7.715572188941489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1622 %
Double Excitation Contribution : 4.8378 %
||T1||/||T2|| : 4.4352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.786964 |
| 3 1 | 2 1 | 2 | | 0.525001 |
| 3 1 | 3 1 | 3 | | -0.197308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.080712 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.079650 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066648 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.062387 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.052645 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.055596 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.048564 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.047088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3844 %
Double Excitation Contribution : 4.6156 %
||T1||/||T2|| : 4.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.564076 |
| 3 1 | 2 1 | 2 | | 0.756036 |
| 3 1 | 4 1 | 4 | | -0.235069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058118 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065186 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.043704 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.055728 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.043369 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.071015 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072569 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.059022 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.058054 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.049669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8601 %
Double Excitation Contribution : 4.1399 %
||T1||/||T2|| : 4.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.068417 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.082025 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.065584 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.086246 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.064259 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1614920234 4.3944214968
2 0.2486651852 6.7665238947
3 0.2862024354 7.7879644324
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.854799904347098
@@ 3 2 -7.767626742571433
@@ 3 3 -7.730089492359779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3886 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6114 %
||T1||/||T2|| : 12.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.714344 |
| 3 1 | 2 1 | 2 | | 0.570497 |
| 3 1 | 3 1 | 3 | | -0.329857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.025958 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.028546 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.021877 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025251 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.021049 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.015651 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.016898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9425 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0575 %
||T1||/||T2|| : 9.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.682190 |
| 3 1 | 2 1 | 2 | | -0.631256 |
| 3 1 | 3 1 | 3 | | 0.239391 |
| 3 1 | 4 1 | 4 | | 0.229133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035275 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.038973 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028768 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.033526 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027834 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.027179 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.028046 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.021408 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.022898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1624 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8376 %
||T1||/||T2|| : 10.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.409914 |
| 3 1 | 3 1 | 3 | | 0.875770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.019230 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.022558 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018935 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021035 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.034956 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.034092 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.025915 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.025958 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018304
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984237830 8.1205242178
2 0.5606947033 15.2572789950
3 0.5813191658 15.8184991688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.717868144746909
@@ 4 2 -7.455597224525825
@@ 4 3 -7.434972762007028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3948 %
Double Excitation Contribution : 4.6052 %
||T1||/||T2|| : 4.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.090214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092218 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.079630 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.075196 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.064465 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7081 %
Double Excitation Contribution : 5.2919 %
||T1||/||T2|| : 4.2305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.803311 |
| 4 1 | 3 1 | 3 | | 0.529731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.049355 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.072098 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.071212 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.061559 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.056024 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.047443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2307 %
Double Excitation Contribution : 4.7693 %
||T1||/||T2|| : 4.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.543008 |
| 4 1 | 3 1 | 3 | | -0.806866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.050782 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.055678 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.052770 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.054626 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.058485 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.053151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.057312 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.046241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043677
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2994487232 8.1484142594
2 0.5616583655 15.2835015783
3 0.5799459248 15.7811313808
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.716843204544557
@@ 4 2 -7.454633562294170
@@ 4 3 -7.436346002988050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0889 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9111 %
||T1||/||T2|| : 10.4284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.040310 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.042773 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.033744 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.037128 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.030907 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022728 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.022340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1560 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8440 %
||T1||/||T2|| : 10.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.743644 |
| 4 1 | 3 1 | 3 | | 0.644906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.030182 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030522 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.026079 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024877 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.020801 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019109 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020586 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.018496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1454 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8546 %
||T1||/||T2|| : 10.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.651597 |
| 4 1 | 3 1 | 3 | | 0.748721 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.028906 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.029176 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024110 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.023867 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.019814 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.025646 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.026282 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.021021 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021877 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018489
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0162919277911797
Iter. 1: Coupled cluster CCSD energy : -8.0210924604874094
Iter. 2: Coupled cluster CCSD energy : -8.0237994651790139
Iter. 3: Coupled cluster CCSD energy : -8.0238931647166361
Iter. 4: Coupled cluster CCSD energy : -8.0239307003890445
Iter. 5: Coupled cluster CCSD energy : -8.0239455556126895
Iter. 6: Coupled cluster CCSD energy : -8.0239454994299635
Iter. 7: Coupled cluster CCSD energy : -8.0239443785492881
Iter. 8: Coupled cluster CCSD energy : -8.0239459854664119
Iter. 9: Coupled cluster CCSD energy : -8.0239459953799273
CCSD energy converged to within 0.10D-07 is -8.023945995380
Final 2-norm of the CC vector function: 7.83209452D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0162919278
Total CCSD energy: -8.0239459954
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1322104294 3.5976287918
2 0.2192619163 5.9664202479
3 0.2361476071 6.4259032677
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891735565950906
@@ 1 2 -7.804684079049268
@@ 1 3 -7.787798388255784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1923 %
Double Excitation Contribution : 9.8077 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835717 |
| 1 1 | 2 1 | 2 | | 0.335096 |
| 1 1 | 3 1 | 3 | | 0.245139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2164 %
Double Excitation Contribution : 8.7836 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.758430 |
| 1 1 | 3 1 | 3 | | -0.490787 |
| 1 1 | 6 1 | 6 | | -0.205846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077025 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061660 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9487 %
Double Excitation Contribution : 8.0513 %
||T1||/||T2|| : 3.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.418103 |
| 1 1 | 2 1 | 2 | | 0.360372 |
| 1 1 | 3 1 | 3 | | 0.751277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058078 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084658 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104753 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056750
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1186313025 3.2281219513
2 0.2064440813 5.6176292144
3 0.2294001491 6.2422955942
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905314692891565
@@ 1 2 -7.817501914071248
@@ 1 3 -7.794545846309008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3343 %
||T1||/||T2|| : 8.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826329 |
| 1 1 | 2 1 | 2 | | 0.301151 |
| 1 1 | 3 1 | 3 | | 0.352757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7332 %
||T1||/||T2|| : 7.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.624360 |
| 1 1 | 3 1 | 3 | | 0.644603 |
| 1 1 | 4 1 | 4 | | -0.212928 |
| 1 1 | 7 1 | 7 | | 0.259186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8368 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1632 %
||T1||/||T2|| : 6.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.527559 |
| 1 1 | 2 1 | 2 | | 0.573116 |
| 1 1 | 3 1 | 3 | | 0.450303 |
| 1 1 | 4 1 | 4 | | -0.231734 |
| 1 1 | 6 1 | 6 | | -0.280789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060950 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031744 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029416
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680387287 4.5725664095
2 0.2474089019 6.7323386861
3 0.2922856391 7.9534968236
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855907266653617
@@ 2 2 -7.776537093497074
@@ 2 3 -7.731660356316678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.752736 |
| 2 1 | 2 1 | 2 | | 0.522522 |
| 2 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.572271 |
| 2 1 | 2 1 | 2 | | 0.719752 |
| 2 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551036332 4.2205845553
2 0.2429834241 6.6119153093
3 0.2793839032 7.6024227324
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868842362180596
@@ 2 2 -7.780962571300998
@@ 2 3 -7.744562092165745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712730 |
| 2 1 | 2 1 | 2 | | 0.571231 |
| 2 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673993 |
| 2 1 | 2 1 | 2 | | -0.637859 |
| 2 1 | 3 1 | 3 | | 0.216269 |
| 2 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.373084 |
| 2 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680387287 4.5725664095
2 0.2474089019 6.7323386861
3 0.2922856391 7.9534968236
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855907266653617
@@ 3 2 -7.776537093497075
@@ 3 3 -7.731660356316686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.752736 |
| 3 1 | 2 1 | 2 | | 0.522522 |
| 3 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.572271 |
| 3 1 | 2 1 | 2 | | 0.719752 |
| 3 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551036332 4.2205845553
2 0.2429834241 6.6119153093
3 0.2793839032 7.6024227324
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868842362180596
@@ 3 2 -7.780962571301001
@@ 3 3 -7.744562092165748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712730 |
| 3 1 | 2 1 | 2 | | 0.571231 |
| 3 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673993 |
| 3 1 | 2 1 | 2 | | -0.637859 |
| 3 1 | 3 1 | 3 | | 0.216269 |
| 3 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.373084 |
| 3 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910435656 7.9196982847
2 0.5389426469 14.6653754308
3 0.5638516105 15.3431828114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.732902429804169
@@ 4 2 -7.485003348521298
@@ 4 3 -7.460094384854474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8347 %
Double Excitation Contribution : 9.1653 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2333 %
Double Excitation Contribution : 45.7667 %
||T1||/||T2|| : 1.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.400657 |
| 4 1 | 3 1 | 3 | | 0.603123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.147286
Printed all double excitations greater than 0.135302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7653 %
Double Excitation Contribution : 25.2347 %
||T1||/||T2|| : 1.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.843734 |
| 4 1 | 3 1 | 3 | | -0.175484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130488 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.172934
Printed all double excitations greater than 0.100468
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2908977976 7.9157317353
2 0.5524409200 15.0326821280
3 0.5710987076 15.5403863535
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.733048197816311
@@ 4 2 -7.471505075359678
@@ 4 3 -7.452847287811187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.978040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6719 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3281 %
||T1||/||T2|| : 6.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.762024 |
| 4 1 | 3 1 | 3 | | 0.610291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7159 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2841 %
||T1||/||T2|| : 6.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.614790 |
| 4 1 | 3 1 | 3 | | 0.769815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036181 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 |
| 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030227
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0239459953799273
Iter. 1: Coupled cluster CC3 energy : -8.0239459840570309
Iter. 2: Coupled cluster CC3 energy : -8.0239459909140400
CC3 energy converged to within 0.10D-07 is -8.023945990914
Final 2-norm of the CC vector function: 1.33007567D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0239459954
Total CC3 energy: -8.0239459909
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.236148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1322105759 3.5976327787
2 0.2192619134 5.9664201671
3 0.2361476198 6.4259036115
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891735414968674
@@ 1 2 -7.804684077551145
@@ 1 3 -7.787798371154623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1923 %
Double Excitation Contribution : 9.8077 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835717 |
| 1 1 | 2 1 | 2 | | 0.335096 |
| 1 1 | 3 1 | 3 | | 0.245139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2164 %
Double Excitation Contribution : 8.7836 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.758428 |
| 1 1 | 3 1 | 3 | | -0.490789 |
| 1 1 | 6 1 | 6 | | -0.205845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9487 %
Double Excitation Contribution : 8.0513 %
||T1||/||T2|| : 3.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.418104 |
| 1 1 | 2 1 | 2 | | 0.360376 |
| 1 1 | 3 1 | 3 | | 0.751275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058079 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084657 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056750
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= 0.236148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132211 3.597633
2 0.219262 5.966420
3 0.236148 6.425904
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 -7.787798371154728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1923 %
Double Excitation Contribution : 9.8077 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835717 |
| 1 1 | 2 1 | 2 | | 0.335096 |
| 1 1 | 3 1 | 3 | | 0.245139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2164 %
Double Excitation Contribution : 8.7836 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.758428 |
| 1 1 | 3 1 | 3 | | -0.490789 |
| 1 1 | 6 1 | 6 | | -0.205845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9487 %
Double Excitation Contribution : 8.0513 %
||T1||/||T2|| : 3.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.418104 |
| 1 1 | 2 1 | 2 | | 0.360376 |
| 1 1 | 3 1 | 3 | | 0.751275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.058079 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.094682 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.084657 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.104752 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.076579 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.066736 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.062201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056750
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= 0.219262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132211 3.597633
2 0.219262 5.966420
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 -7.804684077550699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1923 %
Double Excitation Contribution : 9.8077 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835717 |
| 1 1 | 2 1 | 2 | | 0.335096 |
| 1 1 | 3 1 | 3 | | 0.245139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2164 %
Double Excitation Contribution : 8.7836 %
||T1||/||T2|| : 3.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.758428 |
| 1 1 | 3 1 | 3 | | -0.490789 |
| 1 1 | 6 1 | 6 | | -0.205845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.083974 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077026 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.091239 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.075595 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.095687 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.081427 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.063052 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.065966 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.061661 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132211 3.597633
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.891735414968670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1923 %
Double Excitation Contribution : 9.8077 %
||T1||/||T2|| : 3.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835717 |
| 1 1 | 2 1 | 2 | | 0.335096 |
| 1 1 | 3 1 | 3 | | 0.245139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098105 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.134297 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.096758 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.101635 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.077826 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.079891 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.074735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062634
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.229400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1186312551 3.2281206619
2 0.2064442840 5.6176347292
3 0.2294002041 6.2422970923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.905314735811371
@@ 1 2 -7.817501706940353
@@ 1 3 -7.794545786790079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3343 %
||T1||/||T2|| : 8.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826329 |
| 1 1 | 2 1 | 2 | | 0.301152 |
| 1 1 | 3 1 | 3 | | 0.352756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7332 %
||T1||/||T2|| : 7.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.624361 |
| 1 1 | 3 1 | 3 | | 0.644602 |
| 1 1 | 4 1 | 4 | | -0.212928 |
| 1 1 | 7 1 | 7 | | 0.259186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8368 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1632 %
||T1||/||T2|| : 6.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.527560 |
| 1 1 | 2 1 | 2 | | 0.573113 |
| 1 1 | 3 1 | 3 | | 0.450305 |
| 1 1 | 4 1 | 4 | | -0.231734 |
| 1 1 | 6 1 | 6 | | -0.280788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031743 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029416
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= 0.229400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118631 3.228121
2 0.206444 5.617635
3 0.229400 6.242297
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 -7.794545786790101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3343 %
||T1||/||T2|| : 8.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826329 |
| 1 1 | 2 1 | 2 | | 0.301152 |
| 1 1 | 3 1 | 3 | | 0.352756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7332 %
||T1||/||T2|| : 7.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.624361 |
| 1 1 | 3 1 | 3 | | 0.644602 |
| 1 1 | 4 1 | 4 | | -0.212928 |
| 1 1 | 7 1 | 7 | | 0.259186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8368 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1632 %
||T1||/||T2|| : 6.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.527560 |
| 1 1 | 2 1 | 2 | | 0.573113 |
| 1 1 | 3 1 | 3 | | 0.450305 |
| 1 1 | 4 1 | 4 | | -0.231734 |
| 1 1 | 6 1 | 6 | | -0.280788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036744 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060951 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.040825 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.040896 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.031102 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.031743 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.033635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029416
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= 0.206444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118631 3.228121
2 0.206444 5.617635
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 -7.817501706940321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3343 %
||T1||/||T2|| : 8.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826329 |
| 1 1 | 2 1 | 2 | | 0.301152 |
| 1 1 | 3 1 | 3 | | 0.352756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2668 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7332 %
||T1||/||T2|| : 7.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | -0.624361 |
| 1 1 | 3 1 | 3 | | 0.644602 |
| 1 1 | 4 1 | 4 | | -0.212928 |
| 1 1 | 7 1 | 7 | | 0.259186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034097 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040580 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.043337 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033924 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.040603 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.034378 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.026475 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.028351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026330
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118631 3.228121
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.905314735811370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6657 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3343 %
||T1||/||T2|| : 8.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.826329 |
| 1 1 | 2 1 | 2 | | 0.301152 |
| 1 1 | 3 1 | 3 | | 0.352756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.031361 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036725 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041727 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037623 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.032467 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.026661 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.036775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.292286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680387795 4.5725677912
2 0.2474089550 6.7323401328
3 0.2922856870 7.9534981288
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855907211410744
@@ 2 2 -7.776537035866934
@@ 2 3 -7.731660303885869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.752736 |
| 2 1 | 2 1 | 2 | | 0.522522 |
| 2 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.572271 |
| 2 1 | 2 1 | 2 | | 0.719752 |
| 2 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
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= 0.292286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
2 0.247409 6.732340
3 0.292286 7.953498
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 -7.731660303885869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.752736 |
| 2 1 | 2 1 | 2 | | 0.522522 |
| 2 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.572271 |
| 2 1 | 2 1 | 2 | | 0.719752 |
| 2 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
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= 0.247409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
2 0.247409 6.732340
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.776537035866935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.752736 |
| 2 1 | 2 1 | 2 | | 0.522522 |
| 2 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.572271 |
| 2 1 | 2 1 | 2 | | 0.719752 |
| 2 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.855907211410745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.752736 |
| 2 1 | 2 1 | 2 | | 0.522522 |
| 2 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551036893 4.2205860832
2 0.2429834698 6.6119165533
3 0.2793839687 7.6024245141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.868842301566072
@@ 2 2 -7.780962521115854
@@ 2 3 -7.744562022224015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712730 |
| 2 1 | 2 1 | 2 | | 0.571231 |
| 2 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673993 |
| 2 1 | 2 1 | 2 | | -0.637859 |
| 2 1 | 3 1 | 3 | | 0.216269 |
| 2 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.373084 |
| 2 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
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= 0.279384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
2 0.242983 6.611917
3 0.279384 7.602425
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 -7.744562022224015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712730 |
| 2 1 | 2 1 | 2 | | 0.571231 |
| 2 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673993 |
| 2 1 | 2 1 | 2 | | -0.637859 |
| 2 1 | 3 1 | 3 | | 0.216269 |
| 2 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.373084 |
| 2 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
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= 0.242983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
2 0.242983 6.611917
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.780962521115854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712730 |
| 2 1 | 2 1 | 2 | | 0.571231 |
| 2 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.673993 |
| 2 1 | 2 1 | 2 | | -0.637859 |
| 2 1 | 3 1 | 3 | | 0.216269 |
| 2 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.868842301566072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.712730 |
| 2 1 | 2 1 | 2 | | 0.571231 |
| 2 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.292286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1680387795 4.5725677912
2 0.2474089550 6.7323401328
3 0.2922856870 7.9534981288
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855907211410744
@@ 3 2 -7.776537035866935
@@ 3 3 -7.731660303885872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.752736 |
| 3 1 | 2 1 | 2 | | 0.522522 |
| 3 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.572271 |
| 3 1 | 2 1 | 2 | | 0.719752 |
| 3 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
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= 0.292286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
2 0.247409 6.732340
3 0.292286 7.953498
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 -7.731660303885871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.752736 |
| 3 1 | 2 1 | 2 | | 0.522522 |
| 3 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.572271 |
| 3 1 | 2 1 | 2 | | 0.719752 |
| 3 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9316 %
Double Excitation Contribution : 9.0684 %
||T1||/||T2|| : 3.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.919132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.098932 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.118075 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.097639 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.126676 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.099574 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.071144 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.068381 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.084118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.190716
Printed all double excitations greater than 0.060228
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= 0.247409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
2 0.247409 6.732340
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.776537035866935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.752736 |
| 3 1 | 2 1 | 2 | | 0.522522 |
| 3 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9714 %
Double Excitation Contribution : 9.0286 %
||T1||/||T2|| : 3.1743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.572271 |
| 3 1 | 2 1 | 2 | | 0.719752 |
| 3 1 | 4 1 | 4 | | -0.234286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063545 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.074319 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.076540 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065626 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.085957 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.090678 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.080659 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.085238 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.070422 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.067725 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.190758
Printed all double excitations greater than 0.060095
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168039 4.572568
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.855907211410745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0577 %
Double Excitation Contribution : 9.9423 %
||T1||/||T2|| : 3.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.752736 |
| 3 1 | 2 1 | 2 | | 0.522522 |
| 3 1 | 3 1 | 3 | | -0.204219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.092425 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.098779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085476 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.093305 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076440 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.067585 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.070277 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.069468 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.070173 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.065877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189797
Printed all double excitations greater than 0.063063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.279384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551036893 4.2205860832
2 0.2429834698 6.6119165533
3 0.2793839687 7.6024245141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.868842301566072
@@ 3 2 -7.780962521115855
@@ 3 3 -7.744562022224016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712730 |
| 3 1 | 2 1 | 2 | | 0.571231 |
| 3 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673993 |
| 3 1 | 2 1 | 2 | | -0.637859 |
| 3 1 | 3 1 | 3 | | 0.216269 |
| 3 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.373084 |
| 3 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
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= 0.279384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
2 0.242983 6.611917
3 0.279384 7.602425
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 -7.744562022224017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712730 |
| 3 1 | 2 1 | 2 | | 0.571231 |
| 3 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673993 |
| 3 1 | 2 1 | 2 | | -0.637859 |
| 3 1 | 3 1 | 3 | | 0.216269 |
| 3 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9271 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0729 %
||T1||/||T2|| : 6.8733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.373084 |
| 3 1 | 3 1 | 3 | | 0.884874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.050516 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.051397 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.040922 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.045828 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.041977 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.033696 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.032797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028795
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= 0.242983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
2 0.242983 6.611917
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.780962521115855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712730 |
| 3 1 | 2 1 | 2 | | 0.571231 |
| 3 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8002 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1998 %
||T1||/||T2|| : 6.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.673993 |
| 3 1 | 2 1 | 2 | | -0.637859 |
| 3 1 | 3 1 | 3 | | 0.216269 |
| 3 1 | 4 1 | 4 | | 0.236625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.039334 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.044526 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036106 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.045480 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.039103 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029983 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.035752 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.038686 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.032059 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029663
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155104 4.220586
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.868842301566072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8354 %
||T1||/||T2|| : 7.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.712730 |
| 3 1 | 2 1 | 2 | | 0.571231 |
| 3 1 | 3 1 | 3 | | -0.317035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.038238 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.042078 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.035087 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040754 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.033812 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.029231 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030884 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.028824 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.031014 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027096
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.563852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910436158 7.9196996519
2 0.5389426678 14.6653760010
3 0.5638516515 15.3431839256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.732902375095061
@@ 4 2 -7.485003323099546
@@ 4 3 -7.460094339443120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8347 %
Double Excitation Contribution : 9.1653 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2332 %
Double Excitation Contribution : 45.7668 %
||T1||/||T2|| : 1.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.400657 |
| 4 1 | 3 1 | 3 | | 0.603123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.147286
Printed all double excitations greater than 0.135302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7653 %
Double Excitation Contribution : 25.2347 %
||T1||/||T2|| : 1.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.843734 |
| 4 1 | 3 1 | 3 | | -0.175484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130487 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.172934
Printed all double excitations greater than 0.100468
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= 0.563852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291044 7.919700
2 0.538943 14.665376
3 0.563852 15.343184
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 -7.460094339443119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8347 %
Double Excitation Contribution : 9.1653 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2332 %
Double Excitation Contribution : 45.7668 %
||T1||/||T2|| : 1.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.400657 |
| 4 1 | 3 1 | 3 | | 0.603123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.147286
Printed all double excitations greater than 0.135302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7653 %
Double Excitation Contribution : 25.2347 %
||T1||/||T2|| : 1.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.843734 |
| 4 1 | 3 1 | 3 | | -0.175484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.139865 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.130487 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.130465 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.130487 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.109109 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.130464 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.109109 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.107566 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.109241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.113423 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.102052 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.102837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.172934
Printed all double excitations greater than 0.100468
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= 0.538943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291044 7.919700
2 0.538943 14.665376
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.485003323099544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8347 %
Double Excitation Contribution : 9.1653 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2332 %
Double Excitation Contribution : 45.7668 %
||T1||/||T2|| : 1.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.400657 |
| 4 1 | 3 1 | 3 | | 0.603123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.171872 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.189127 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.171310 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.189127 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.194469 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.190521 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.171310 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.190521 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.152718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.147286
Printed all double excitations greater than 0.135302
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291044 7.919700
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.732902375095060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8347 %
Double Excitation Contribution : 9.1653 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.943658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.109839 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.119850 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.101943 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.115818 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.095911 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.080699 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.067620 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.085523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060548
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.571099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2908978602 7.9157334395
2 0.5524409791 15.0326837361
3 0.5710987740 15.5403881603
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.733048130721890
@@ 4 2 -7.471505011796961
@@ 4 3 -7.452847216944140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.978040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6719 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3281 %
||T1||/||T2|| : 6.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.762024 |
| 4 1 | 3 1 | 3 | | 0.610291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7159 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2841 %
||T1||/||T2|| : 6.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.614790 |
| 4 1 | 3 1 | 3 | | 0.769815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036182 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 |
| 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030227
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= 0.571099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290898 7.915733
2 0.552441 15.032684
3 0.571099 15.540388
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 -7.452847216944140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.978040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6719 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3281 %
||T1||/||T2|| : 6.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.762024 |
| 4 1 | 3 1 | 3 | | 0.610291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7159 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2841 %
||T1||/||T2|| : 6.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.614790 |
| 4 1 | 3 1 | 3 | | 0.769815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036182 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.039059 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033929 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.036968 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.030540 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.041774 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.045310 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.037425 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042992 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.035475 |
| 4 1 1 1 | 10 9 1 1 | 10 9 | (-) 674 | 0.030343 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.032094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030227
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= 0.552441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290898 7.915733
2 0.552441 15.032684
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 -7.471505011796959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.978040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6719 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3281 %
||T1||/||T2|| : 6.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.762024 |
| 4 1 | 3 1 | 3 | | 0.610291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.044241 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.046965 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.041404 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043604 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.035222 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.034543 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035812 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.034097 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035469 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.031151 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.032400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030517
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290898 7.915733
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.733048130721890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3016 %
||T1||/||T2|| : 6.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.978040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.056154 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.061394 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.051629 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.059515 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.049285 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.041965 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.034721 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.044282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9871009684
Total MP2 energy: -8.0161908477
Total CC2 energy: -8.0162919278
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1414505 | 3.84907 | 31044.805 | 95.62 |
| ^1A1 | 2 | 0.2263236 | 6.15858 | 49672.297 | 95.68 |
| ^1A1 | 3 | 0.2424031 | 6.59612 | 53201.339 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1222905 | 3.32770 | 26839.673 | 99.48 |
| ^3A1 | 2 | 0.2108095 | 5.73642 | 46267.335 | 99.27 |
| ^3A1 | 3 | 0.2343344 | 6.37656 | 51430.455 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1769654 | 4.81547 | 38839.406 | 95.16 |
| ^1B1 | 2 | 0.2541191 | 6.91493 | 55772.695 | 95.38 |
| ^1B1 | 3 | 0.3007197 | 8.18300 | 66000.353 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1614920 | 4.39442 | 35443.402 | 99.39 |
| ^3B1 | 2 | 0.2486652 | 6.76652 | 54575.699 | 98.94 |
| ^3B1 | 3 | 0.2862024 | 7.78796 | 62814.173 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1769654 | 4.81547 | 38839.406 | 95.16 |
| ^1B2 | 2 | 0.2541191 | 6.91493 | 55772.695 | 95.38 |
| ^1B2 | 3 | 0.3007197 | 8.18300 | 66000.353 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1614920 | 4.39442 | 35443.402 | 99.39 |
| ^3B2 | 2 | 0.2486652 | 6.76652 | 54575.699 | 98.94 |
| ^3B2 | 3 | 0.2862024 | 7.78796 | 62814.173 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2984238 | 8.12052 | 65496.449 | 95.39 |
| ^1A2 | 2 | 0.5606947 | 15.25728 | 123058.262 | 94.71 |
| ^1A2 | 3 | 0.5813192 | 15.81850 | 127584.808 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2994487 | 8.14841 | 65721.398 | 99.09 |
| ^3A2 | 2 | 0.5616584 | 15.28350 | 123269.762 | 99.16 |
| ^3A2 | 3 | 0.5799459 | 15.78113 | 127283.417 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8748413871
2 ^1A1 -7.7899682872
3 ^1A1 -7.7738887894
1 ^3A1 -7.8940013793
2 ^3A1 -7.8054824350
3 ^3A1 -7.7819575321
1 ^1B1 -7.8393265735
2 ^1B1 -7.7621728279
3 ^1B1 -7.7155721889
1 ^3B1 -7.8547999043
2 ^3B1 -7.7676267426
3 ^3B1 -7.7300894924
1 ^1B2 -7.8393265735
2 ^1B2 -7.7621728279
3 ^1B2 -7.7155721889
1 ^3B2 -7.8547999043
2 ^3B2 -7.7676267426
3 ^3B2 -7.7300894924
1 ^1A2 -7.7178681447
2 ^1A2 -7.4555972245
3 ^1A2 -7.4349727620
1 ^3A2 -7.7168432045
2 ^3A2 -7.4546335623
3 ^3A2 -7.4363460030
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0162919278
Total CCSD energy: -8.0239459954
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1322104 | 3.59763 | 29016.835 | 90.19 |
| ^1A1 | 2 | 0.2192619 | 5.96642 | 48122.428 | 91.22 |
| ^1A1 | 3 | 0.2361476 | 6.42590 | 51828.409 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1186313 | 3.22812 | 26036.561 | 98.67 |
| ^3A1 | 2 | 0.2064441 | 5.61763 | 45309.238 | 98.27 |
| ^3A1 | 3 | 0.2294001 | 6.24230 | 50347.513 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1680387 | 4.57257 | 36880.238 | 90.06 |
| ^1B1 | 2 | 0.2474089 | 6.73234 | 54299.977 | 90.97 |
| ^1B1 | 3 | 0.2922856 | 7.95350 | 64149.282 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1551036 | 4.22058 | 34041.312 | 98.16 |
| ^3B1 | 2 | 0.2429834 | 6.61192 | 53328.697 | 97.80 |
| ^3B1 | 3 | 0.2793839 | 7.60242 | 61317.679 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1680387 | 4.57257 | 36880.238 | 90.06 |
| ^1B2 | 2 | 0.2474089 | 6.73234 | 54299.977 | 90.97 |
| ^1B2 | 3 | 0.2922856 | 7.95350 | 64149.282 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1551036 | 4.22058 | 34041.312 | 98.16 |
| ^3B2 | 2 | 0.2429834 | 6.61192 | 53328.697 | 97.80 |
| ^3B2 | 3 | 0.2793839 | 7.60242 | 61317.679 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2910436 | 7.91970 | 63876.679 | 90.83 |
| ^1A2 | 2 | 0.5389426 | 14.66538 | 118284.238 | 54.23 |
| ^1A2 | 3 | 0.5638516 | 15.34318 | 123751.123 | 74.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2908978 | 7.91573 | 63844.686 | 97.70 |
| ^3A2 | 2 | 0.5524409 | 15.03268 | 121246.766 | 97.67 |
| ^3A2 | 3 | 0.5710987 | 15.54039 | 125341.677 | 97.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8917355660
2 ^1A1 -7.8046840790
3 ^1A1 -7.7877983883
1 ^3A1 -7.9053146929
2 ^3A1 -7.8175019141
3 ^3A1 -7.7945458463
1 ^1B1 -7.8559072667
2 ^1B1 -7.7765370935
3 ^1B1 -7.7316603563
1 ^3B1 -7.8688423622
2 ^3B1 -7.7809625713
3 ^3B1 -7.7445620922
1 ^1B2 -7.8559072667
2 ^1B2 -7.7765370935
3 ^1B2 -7.7316603563
1 ^3B2 -7.8688423622
2 ^3B2 -7.7809625713
3 ^3B2 -7.7445620922
1 ^1A2 -7.7329024298
2 ^1A2 -7.4850033485
3 ^1A2 -7.4600943849
1 ^3A2 -7.7330481978
2 ^3A2 -7.4715050754
3 ^3A2 -7.4528472878
Total SCF energy: -7.9871009684
Total RSTAR energy: -8.0239459954
Total CC3 energy: -8.0239459909
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1322106 | 3.59763 | 29016.867 | 90.19 |
| ^1A1 | 2 | 0.2192619 | 5.96642 | 48122.427 | 91.22 |
| ^1A1 | 3 | 0.2361476 | 6.42590 | 51828.411 | 91.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1186313 | 3.22812 | 26036.551 | 98.67 |
| ^3A1 | 2 | 0.2064443 | 5.61763 | 45309.283 | 98.27 |
| ^3A1 | 3 | 0.2294002 | 6.24230 | 50347.525 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1680388 | 4.57257 | 36880.249 | 90.06 |
| ^1B1 | 2 | 0.2474090 | 6.73234 | 54299.989 | 90.97 |
| ^1B1 | 3 | 0.2922857 | 7.95350 | 64149.293 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1551037 | 4.22059 | 34041.325 | 98.16 |
| ^3B1 | 2 | 0.2429835 | 6.61192 | 53328.707 | 97.80 |
| ^3B1 | 3 | 0.2793840 | 7.60242 | 61317.693 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1680388 | 4.57257 | 36880.249 | 90.06 |
| ^1B2 | 2 | 0.2474090 | 6.73234 | 54299.989 | 90.97 |
| ^1B2 | 3 | 0.2922857 | 7.95350 | 64149.293 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1551037 | 4.22059 | 34041.325 | 98.16 |
| ^3B2 | 2 | 0.2429835 | 6.61192 | 53328.707 | 97.80 |
| ^3B2 | 3 | 0.2793840 | 7.60242 | 61317.693 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2910436 | 7.91970 | 63876.690 | 90.83 |
| ^1A2 | 2 | 0.5389427 | 14.66538 | 118284.242 | 54.23 |
| ^1A2 | 3 | 0.5638517 | 15.34318 | 123751.132 | 74.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2908979 | 7.91573 | 63844.700 | 97.70 |
| ^3A2 | 2 | 0.5524410 | 15.03268 | 121246.779 | 97.67 |
| ^3A2 | 3 | 0.5710988 | 15.54039 | 125341.692 | 97.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8917354150
2 ^1A1 -7.8046840776
3 ^1A1 -7.7877983712
1 ^3A1 -7.9053147358
2 ^3A1 -7.8175017069
3 ^3A1 -7.7945457868
1 ^1B1 -7.8559072114
2 ^1B1 -7.7765370359
3 ^1B1 -7.7316603039
1 ^3B1 -7.8688423016
2 ^3B1 -7.7809625211
3 ^3B1 -7.7445620222
1 ^1B2 -7.8559072114
2 ^1B2 -7.7765370359
3 ^1B2 -7.7316603039
1 ^3B2 -7.8688423016
2 ^3B2 -7.7809625211
3 ^3B2 -7.7445620222
1 ^1A2 -7.7329023751
2 ^1A2 -7.4850033231
3 ^1A2 -7.4600943394
1 ^3A2 -7.7330481307
2 ^3A2 -7.4715050118
3 ^3A2 -7.4528472169
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 806.854 212.651
Date and time (Linux) : Sat Jan 18 07:30:28 2020
Host name : nazare109
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 31 seconds
Total wall time used in DALTON: 3 minutes 34 seconds
Date and time (Linux) : Sat Jan 18 07:30:28 2020
Host name : nazare109
Reference in New Issue Copy Permalink